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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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/3utr-ab80cf3c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3utr-ab80cf3c/inputs/seq.fa: 1 curr_seq: _AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACAGCAUAUUGACACCUGGGAAUAGACUGGGAGAUCUUCUGCUCUAUCUCAACAUCAGCUACUAGGCACAGAGCGCCGAAGUAUGUAGCUGGUGGUGAGGAAGAACACAGGAUCU 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 117 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: 590 n_atoms_counter: 590 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: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 chain: 1: _xxxxxxxxxxxxxxxx(((((.......)))))(((((((.((.(((.(((((.(((((((((((..((..((.....))..)).))))))))))).))))).))).)).)))))))_ nucl1: 20, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 19, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 18, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 17, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 16, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 72, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 71, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 64, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 63, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 60, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 59, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 58, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 57, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 56, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 55, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 54, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 51, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 50, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 49, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 48, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 46, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 45, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 44, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 42, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 41, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 39, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 38, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 37, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 36, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 35, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 34, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 33, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 116 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: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 117.000000 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: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (S_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: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (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: 1 Temperature: 1.150000 Total energy: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 3593.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3593.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.301878 (E_RNA) where: Base-Base interactions energy: -5.725 where: short stacking energy: -5.725 Base-Backbone interact. energy: -0.000 local terms energy: -455.576647 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -98.265 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 4055.162 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -809.799081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.799081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.384156 (E_RNA) where: Base-Base interactions energy: -538.035 where: short stacking energy: -225.940 Base-Backbone interact. energy: 5.570 local terms energy: -294.919049 where: bonds (distance) C4'-P energy: -62.535 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -68.485 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 17.585 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -867.245770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.245770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.586899 (E_RNA) where: Base-Base interactions energy: -628.595 where: short stacking energy: -270.190 Base-Backbone interact. energy: -1.725 local terms energy: -286.266889 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -79.881 flat angles C4'-P-C4' energy: -72.957 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -53.243 Dist. restrs. and SS energy: 49.341 (S_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: -958.844243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.844243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.367458 (E_RNA) where: Base-Base interactions energy: -643.755 where: short stacking energy: -286.757 Base-Backbone interact. energy: -0.852 local terms energy: -325.760748 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -71.805 flat angles C4'-P-C4' energy: -74.815 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -70.528 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -714.648684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.648684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.435460 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -199.914 Base-Backbone interact. energy: -2.125 local terms energy: -295.965266 where: bonds (distance) C4'-P energy: -68.184 bonds (distance) P-C4' energy: -77.864 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 23.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -635.480798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.480798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.949708 (E_RNA) where: Base-Base interactions energy: -395.993 where: short stacking energy: -184.078 Base-Backbone interact. energy: -0.517 local terms energy: -283.439317 where: bonds (distance) C4'-P energy: -69.397 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 44.469 (S_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: -582.697074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.044983 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -148.997 Base-Backbone interact. energy: -2.939 local terms energy: -260.101302 where: bonds (distance) C4'-P energy: -70.577 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -38.409 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -486.161670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.161670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.293891 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -153.632 Base-Backbone interact. energy: 1.761 local terms energy: -235.522379 where: bonds (distance) C4'-P energy: -67.919 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 55.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -638.949054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.949054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.330570 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -182.476 Base-Backbone interact. energy: 0.287 local terms energy: -243.805736 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 26.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -611.449246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.449246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.199902 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.860 local terms energy: -246.722714 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -69.536 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 24.751 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -611.209493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.209493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.174880 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -171.618 Base-Backbone interact. energy: -1.348 local terms energy: -240.889848 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 36.965 (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: 3 Temperature: 0.900000 Total energy: -891.373187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.373187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.353965 (E_RNA) where: Base-Base interactions energy: -589.604 where: short stacking energy: -245.630 Base-Backbone interact. energy: 0.090 local terms energy: -308.840113 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -69.087 flat angles C4'-P-C4' energy: -76.056 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: 6.981 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1043.009342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.009342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.808692 (E_RNA) where: Base-Base interactions energy: -715.745 where: short stacking energy: -299.359 Base-Backbone interact. energy: -1.002 local terms energy: -333.062112 where: bonds (distance) C4'-P energy: -70.447 bonds (distance) P-C4' energy: -70.713 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -74.296 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -918.993148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.993148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.592446 (E_RNA) where: Base-Base interactions energy: -625.143 where: short stacking energy: -273.632 Base-Backbone interact. energy: -1.479 local terms energy: -317.970214 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -76.130 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -67.986 Dist. restrs. and SS energy: 25.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -831.014417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.014417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.544116 (E_RNA) where: Base-Base interactions energy: -583.827 where: short stacking energy: -245.949 Base-Backbone interact. energy: -0.002 local terms energy: -266.715532 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 19.530 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -691.749302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.749302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.197018 (E_RNA) where: Base-Base interactions energy: -472.191 where: short stacking energy: -186.635 Base-Backbone interact. energy: -0.034 local terms energy: -258.971993 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -70.802 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 39.448 (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: 3 Temperature: 1.150000 Total energy: -630.776600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.776600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.570499 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -161.253 Base-Backbone interact. energy: 1.227 local terms energy: -276.435339 where: bonds (distance) C4'-P energy: -64.441 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 41.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -668.470861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.470861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.920884 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -184.356 Base-Backbone interact. energy: 1.648 local terms energy: -277.785826 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 43.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -723.415496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.415496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.483535 (E_RNA) where: Base-Base interactions energy: -493.155 where: short stacking energy: -200.484 Base-Backbone interact. energy: -0.217 local terms energy: -251.111517 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 21.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -760.875783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.875783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.876932 (E_RNA) where: Base-Base interactions energy: -520.719 where: short stacking energy: -210.130 Base-Backbone interact. energy: 1.581 local terms energy: -254.738576 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 13.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -697.584733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.584733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.240452 (E_RNA) where: Base-Base interactions energy: -483.488 where: short stacking energy: -193.454 Base-Backbone interact. energy: 2.600 local terms energy: -234.352461 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 17.656 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1098.725238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.725238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.654064 (E_RNA) where: Base-Base interactions energy: -735.674 where: short stacking energy: -318.020 Base-Backbone interact. energy: -0.509 local terms energy: -370.471712 where: bonds (distance) C4'-P energy: -71.185 bonds (distance) P-C4' energy: -77.392 flat angles C4'-P-C4' energy: -88.627 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -78.367 Dist. restrs. and SS energy: 7.929 (S_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: -926.308441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.308441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.758849 (E_RNA) where: Base-Base interactions energy: -624.534 where: short stacking energy: -248.684 Base-Backbone interact. energy: -1.221 local terms energy: -312.002867 where: bonds (distance) C4'-P energy: -64.828 bonds (distance) P-C4' energy: -78.618 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 11.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1005.226393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.226393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.717272 (E_RNA) where: Base-Base interactions energy: -667.231 where: short stacking energy: -297.649 Base-Backbone interact. energy: -0.583 local terms energy: -351.902650 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -73.705 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -89.696 Dist. restrs. and SS energy: 14.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -911.918005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.918005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.728890 (E_RNA) where: Base-Base interactions energy: -612.483 where: short stacking energy: -264.687 Base-Backbone interact. energy: -0.832 local terms energy: -319.414775 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -78.042 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: 20.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -705.733759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.733759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.332742 (E_RNA) where: Base-Base interactions energy: -496.295 where: short stacking energy: -215.494 Base-Backbone interact. energy: -1.351 local terms energy: -254.686109 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -68.941 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -45.294 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -736.775748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.775748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.645804 (E_RNA) where: Base-Base interactions energy: -496.867 where: short stacking energy: -198.056 Base-Backbone interact. energy: -2.067 local terms energy: -265.711929 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 27.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -803.381969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.381969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.945260 (E_RNA) where: Base-Base interactions energy: -547.907 where: short stacking energy: -220.230 Base-Backbone interact. energy: -0.531 local terms energy: -268.507538 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 13.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -656.644322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.644322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.903310 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -171.080 Base-Backbone interact. energy: -1.173 local terms energy: -253.936222 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -58.704 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 38.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -804.851581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.851581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.367863 (E_RNA) where: Base-Base interactions energy: -536.067 where: short stacking energy: -232.118 Base-Backbone interact. energy: -1.585 local terms energy: -280.716530 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 13.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -746.736839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.736839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.029574 (E_RNA) where: Base-Base interactions energy: -511.471 where: short stacking energy: -201.566 Base-Backbone interact. energy: 0.664 local terms energy: -251.222916 where: bonds (distance) C4'-P energy: -62.304 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 15.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1079.685346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.685346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.970285 (E_RNA) where: Base-Base interactions energy: -739.728 where: short stacking energy: -305.151 Base-Backbone interact. energy: -1.346 local terms energy: -345.897045 where: bonds (distance) C4'-P energy: -76.538 bonds (distance) P-C4' energy: -65.124 flat angles C4'-P-C4' energy: -81.926 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -75.498 Dist. restrs. and SS energy: 7.285 (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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1073.153303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.153303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.577969 (E_RNA) where: Base-Base interactions energy: -720.451 where: short stacking energy: -310.868 Base-Backbone interact. energy: -1.198 local terms energy: -358.928273 where: bonds (distance) C4'-P energy: -73.851 bonds (distance) P-C4' energy: -75.955 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -88.073 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -893.640720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.640720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.234523 (E_RNA) where: Base-Base interactions energy: -603.364 where: short stacking energy: -237.556 Base-Backbone interact. energy: -1.007 local terms energy: -299.863471 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -75.836 flat angles C4'-P-C4' energy: -70.649 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 10.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -988.297268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.297268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.711781 (E_RNA) where: Base-Base interactions energy: -659.948 where: short stacking energy: -278.971 Base-Backbone interact. energy: 0.822 local terms energy: -337.585014 where: bonds (distance) C4'-P energy: -72.370 bonds (distance) P-C4' energy: -79.909 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -51.725 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -803.422738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.422738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.636881 (E_RNA) where: Base-Base interactions energy: -532.530 where: short stacking energy: -226.296 Base-Backbone interact. energy: -0.851 local terms energy: -305.256383 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -68.272 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -57.668 Dist. restrs. and SS energy: 35.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -878.347388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.347388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.128206 (E_RNA) where: Base-Base interactions energy: -575.512 where: short stacking energy: -259.379 Base-Backbone interact. energy: -0.628 local terms energy: -312.987357 where: bonds (distance) C4'-P energy: -76.536 bonds (distance) P-C4' energy: -65.422 flat angles C4'-P-C4' energy: -72.959 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -742.476211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.476211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.114437 (E_RNA) where: Base-Base interactions energy: -496.635 where: short stacking energy: -198.618 Base-Backbone interact. energy: -1.611 local terms energy: -278.868753 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -82.555 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 34.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -885.401934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.401934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.319458 (E_RNA) where: Base-Base interactions energy: -601.577 where: short stacking energy: -260.559 Base-Backbone interact. energy: -1.798 local terms energy: -300.944825 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: 18.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -631.491780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.491780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.795291 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -172.258 Base-Backbone interact. energy: -1.790 local terms energy: -234.503062 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 38.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -714.758276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.758276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.591968 (E_RNA) where: Base-Base interactions energy: -474.494 where: short stacking energy: -208.612 Base-Backbone interact. energy: 1.762 local terms energy: -267.859764 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 25.834 (S_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: -1128.916611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.916611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.070611 (E_RNA) where: Base-Base interactions energy: -758.588 where: short stacking energy: -330.619 Base-Backbone interact. energy: -0.495 local terms energy: -374.987226 where: bonds (distance) C4'-P energy: -71.808 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -79.843 flat angles P-C4'-P energy: -55.757 tors. eta vs tors. theta energy: -95.672 Dist. restrs. and SS energy: 5.154 (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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1075.035806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.035806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.591591 (E_RNA) where: Base-Base interactions energy: -734.090 where: short stacking energy: -313.803 Base-Backbone interact. energy: 3.851 local terms energy: -351.352896 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -72.873 flat angles C4'-P-C4' energy: -86.176 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -85.500 Dist. restrs. and SS energy: 6.556 (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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1011.624762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.624762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.744954 (E_RNA) where: Base-Base interactions energy: -689.047 where: short stacking energy: -312.612 Base-Backbone interact. energy: -0.872 local terms energy: -339.825980 where: bonds (distance) C4'-P energy: -67.806 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -76.102 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -90.064 Dist. restrs. and SS energy: 18.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -860.589212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.589212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.304819 (E_RNA) where: Base-Base interactions energy: -573.452 where: short stacking energy: -241.217 Base-Backbone interact. energy: -1.347 local terms energy: -296.505628 where: bonds (distance) C4'-P energy: -70.652 bonds (distance) P-C4' energy: -69.468 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 10.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -965.160496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.160496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.322984 (E_RNA) where: Base-Base interactions energy: -661.091 where: short stacking energy: -282.941 Base-Backbone interact. energy: 0.789 local terms energy: -316.020908 where: bonds (distance) C4'-P energy: -69.560 bonds (distance) P-C4' energy: -73.012 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -52.424 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 11.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -742.795694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.795694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.191038 (E_RNA) where: Base-Base interactions energy: -495.755 where: short stacking energy: -218.442 Base-Backbone interact. energy: -0.331 local terms energy: -279.104866 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -75.341 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 32.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -908.506212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.506212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.708829 (E_RNA) where: Base-Base interactions energy: -604.795 where: short stacking energy: -259.918 Base-Backbone interact. energy: -0.954 local terms energy: -312.959078 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -69.867 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: 10.203 (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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -744.267307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.267307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.171514 (E_RNA) where: Base-Base interactions energy: -499.254 where: short stacking energy: -214.237 Base-Backbone interact. energy: 0.356 local terms energy: -264.273296 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -63.111 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: 18.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -734.643597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.643597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.362260 (E_RNA) where: Base-Base interactions energy: -512.186 where: short stacking energy: -211.862 Base-Backbone interact. energy: -1.782 local terms energy: -244.393813 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 23.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -633.090680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.090680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.300561 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -188.329 Base-Backbone interact. energy: -3.587 local terms energy: -222.480162 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 33.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1123.748738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.748738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.070058 (E_RNA) where: Base-Base interactions energy: -747.703 where: short stacking energy: -328.183 Base-Backbone interact. energy: -1.375 local terms energy: -381.991231 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -82.367 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -91.572 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1096.337544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.337544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.140591 (E_RNA) where: Base-Base interactions energy: -731.608 where: short stacking energy: -294.637 Base-Backbone interact. energy: 0.552 local terms energy: -372.084297 where: bonds (distance) C4'-P energy: -76.249 bonds (distance) P-C4' energy: -76.760 flat angles C4'-P-C4' energy: -79.021 flat angles P-C4'-P energy: -53.864 tors. eta vs tors. theta energy: -86.190 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1042.124371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.124371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.482227 (E_RNA) where: Base-Base interactions energy: -699.590 where: short stacking energy: -304.235 Base-Backbone interact. energy: -1.779 local terms energy: -352.113017 where: bonds (distance) C4'-P energy: -71.809 bonds (distance) P-C4' energy: -80.606 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -94.106 Dist. restrs. and SS energy: 11.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -998.777834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.777834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.407970 (E_RNA) where: Base-Base interactions energy: -675.312 where: short stacking energy: -296.513 Base-Backbone interact. energy: -2.900 local terms energy: -332.195015 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -83.646 Dist. restrs. and SS energy: 11.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -842.679381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.679381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.232683 (E_RNA) where: Base-Base interactions energy: -549.823 where: short stacking energy: -234.520 Base-Backbone interact. energy: -2.410 local terms energy: -299.999066 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1006.012924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.012924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.030779 (E_RNA) where: Base-Base interactions energy: -684.468 where: short stacking energy: -283.074 Base-Backbone interact. energy: -1.295 local terms energy: -329.267342 where: bonds (distance) C4'-P energy: -64.195 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -81.891 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -79.655 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -763.559512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.559512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.584703 (E_RNA) where: Base-Base interactions energy: -502.855 where: short stacking energy: -233.866 Base-Backbone interact. energy: 0.177 local terms energy: -287.907101 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -71.582 flat angles P-C4'-P energy: -43.789 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 27.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -791.346546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.346546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.628037 (E_RNA) where: Base-Base interactions energy: -550.322 where: short stacking energy: -232.107 Base-Backbone interact. energy: -1.384 local terms energy: -263.922024 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -68.907 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 24.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -757.940496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.940496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.914321 (E_RNA) where: Base-Base interactions energy: -491.761 where: short stacking energy: -213.061 Base-Backbone interact. energy: 0.906 local terms energy: -283.059342 where: bonds (distance) C4'-P energy: -65.441 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 15.974 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -635.632886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.632886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.405182 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -160.712 Base-Backbone interact. energy: -3.567 local terms energy: -234.866438 where: bonds (distance) C4'-P energy: -61.903 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 30.772 (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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1162.629284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.629284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.521340 (E_RNA) where: Base-Base interactions energy: -780.454 where: short stacking energy: -356.798 Base-Backbone interact. energy: -1.536 local terms energy: -388.531907 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -78.000 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -99.747 Dist. restrs. and SS energy: 7.892 (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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1110.764193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.764193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.035884 (E_RNA) where: Base-Base interactions energy: -747.025 where: short stacking energy: -329.286 Base-Backbone interact. energy: -1.536 local terms energy: -372.474698 where: bonds (distance) C4'-P energy: -78.003 bonds (distance) P-C4' energy: -79.026 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -86.455 Dist. restrs. and SS energy: 10.272 (S_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: 8 Temperature: 1.000000 Total energy: -1035.841295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.841295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.648584 (E_RNA) where: Base-Base interactions energy: -697.493 where: short stacking energy: -280.714 Base-Backbone interact. energy: -1.427 local terms energy: -341.728638 where: bonds (distance) C4'-P energy: -75.142 bonds (distance) P-C4' energy: -69.943 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: 4.807 (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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1030.785751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.785751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.655634 (E_RNA) where: Base-Base interactions energy: -707.919 where: short stacking energy: -306.800 Base-Backbone interact. energy: 0.760 local terms energy: -332.496875 where: bonds (distance) C4'-P energy: -76.112 bonds (distance) P-C4' energy: -70.956 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -81.554 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1011.231372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.231372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.917723 (E_RNA) where: Base-Base interactions energy: -681.358 where: short stacking energy: -280.658 Base-Backbone interact. energy: -1.074 local terms energy: -334.484961 where: bonds (distance) C4'-P energy: -65.696 bonds (distance) P-C4' energy: -67.881 flat angles C4'-P-C4' energy: -67.309 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -84.441 Dist. restrs. and SS energy: 5.686 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -840.834469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.834469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.970249 (E_RNA) where: Base-Base interactions energy: -563.084 where: short stacking energy: -227.830 Base-Backbone interact. energy: -0.452 local terms energy: -288.434278 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -76.956 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 11.136 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -898.490962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.490962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.595788 (E_RNA) where: Base-Base interactions energy: -604.332 where: short stacking energy: -253.535 Base-Backbone interact. energy: -1.157 local terms energy: -308.107483 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: 15.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -795.969981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.969981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.186233 (E_RNA) where: Base-Base interactions energy: -532.160 where: short stacking energy: -235.142 Base-Backbone interact. energy: 1.075 local terms energy: -290.101805 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: 25.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -750.381001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.381001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.823848 (E_RNA) where: Base-Base interactions energy: -500.629 where: short stacking energy: -220.846 Base-Backbone interact. energy: -1.225 local terms energy: -265.969826 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -69.566 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 17.443 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -627.598810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.598810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.792064 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -172.921 Base-Backbone interact. energy: -1.677 local terms energy: -237.193831 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 38.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1172.369068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.369068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.438105 (E_RNA) where: Base-Base interactions energy: -785.646 where: short stacking energy: -353.186 Base-Backbone interact. energy: -1.502 local terms energy: -396.290591 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -81.668 flat angles C4'-P-C4' energy: -78.327 flat angles P-C4'-P energy: -63.431 tors. eta vs tors. theta energy: -100.162 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1089.718079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.718079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.676521 (E_RNA) where: Base-Base interactions energy: -729.268 where: short stacking energy: -316.212 Base-Backbone interact. energy: -1.060 local terms energy: -369.347936 where: bonds (distance) C4'-P energy: -74.825 bonds (distance) P-C4' energy: -74.875 flat angles C4'-P-C4' energy: -83.708 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1043.193077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.193077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.881171 (E_RNA) where: Base-Base interactions energy: -706.518 where: short stacking energy: -284.599 Base-Backbone interact. energy: -1.057 local terms energy: -343.306310 where: bonds (distance) C4'-P energy: -62.860 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -77.440 flat angles P-C4'-P energy: -53.825 tors. eta vs tors. theta energy: -76.394 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1064.662155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.662155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.963410 (E_RNA) where: Base-Base interactions energy: -731.740 where: short stacking energy: -313.469 Base-Backbone interact. energy: -0.717 local terms energy: -339.506472 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -72.415 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: 7.301 (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: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1018.029515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.029515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.567018 (E_RNA) where: Base-Base interactions energy: -715.629 where: short stacking energy: -287.290 Base-Backbone interact. energy: -0.835 local terms energy: -310.103029 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 8.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -967.090123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.090123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.408696 (E_RNA) where: Base-Base interactions energy: -642.881 where: short stacking energy: -281.298 Base-Backbone interact. energy: -1.080 local terms energy: -330.447563 where: bonds (distance) C4'-P energy: -78.269 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -59.121 flat angles P-C4'-P energy: -56.605 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -814.219649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.219649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.865436 (E_RNA) where: Base-Base interactions energy: -541.466 where: short stacking energy: -232.150 Base-Backbone interact. energy: -1.388 local terms energy: -286.011650 where: bonds (distance) C4'-P energy: -72.979 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -57.344 Dist. restrs. and SS energy: 14.646 (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: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -803.328548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.328548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.984510 (E_RNA) where: Base-Base interactions energy: -523.158 where: short stacking energy: -240.104 Base-Backbone interact. energy: 5.410 local terms energy: -301.237149 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: 15.656 (S_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: 9 Temperature: 1.300000 Total energy: -749.573483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.573483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.000062 (E_RNA) where: Base-Base interactions energy: -522.507 where: short stacking energy: -211.682 Base-Backbone interact. energy: -0.811 local terms energy: -246.681528 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 20.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -634.088026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.088026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.662202 (E_RNA) where: Base-Base interactions energy: -464.131 where: short stacking energy: -184.717 Base-Backbone interact. energy: -1.457 local terms energy: -225.074384 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -64.703 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 56.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1157.911939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.911939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.843166 (E_RNA) where: Base-Base interactions energy: -779.018 where: short stacking energy: -349.998 Base-Backbone interact. energy: -1.275 local terms energy: -390.549987 where: bonds (distance) C4'-P energy: -83.092 bonds (distance) P-C4' energy: -76.292 flat angles C4'-P-C4' energy: -74.887 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -105.078 Dist. restrs. and SS energy: 12.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1109.911448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.911448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.842602 (E_RNA) where: Base-Base interactions energy: -735.069 where: short stacking energy: -328.890 Base-Backbone interact. energy: -1.330 local terms energy: -385.444053 where: bonds (distance) C4'-P energy: -76.220 bonds (distance) P-C4' energy: -74.296 flat angles C4'-P-C4' energy: -85.508 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -95.319 Dist. restrs. and SS energy: 11.931 (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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1089.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.195392 (E_RNA) where: Base-Base interactions energy: -739.937 where: short stacking energy: -323.469 Base-Backbone interact. energy: -1.317 local terms energy: -353.941081 where: bonds (distance) C4'-P energy: -64.989 bonds (distance) P-C4' energy: -78.838 flat angles C4'-P-C4' energy: -74.908 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -81.363 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1046.068223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.068223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.263145 (E_RNA) where: Base-Base interactions energy: -702.133 where: short stacking energy: -294.598 Base-Backbone interact. energy: -1.300 local terms energy: -351.830400 where: bonds (distance) C4'-P energy: -69.971 bonds (distance) P-C4' energy: -77.019 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -79.719 Dist. restrs. and SS energy: 9.195 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -995.317361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.317361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.573695 (E_RNA) where: Base-Base interactions energy: -665.962 where: short stacking energy: -281.111 Base-Backbone interact. energy: -1.694 local terms energy: -338.917646 where: bonds (distance) C4'-P energy: -73.657 bonds (distance) P-C4' energy: -77.043 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -935.842006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.842006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.464303 (E_RNA) where: Base-Base interactions energy: -629.846 where: short stacking energy: -260.564 Base-Backbone interact. energy: 0.249 local terms energy: -313.867010 where: bonds (distance) C4'-P energy: -61.680 bonds (distance) P-C4' energy: -77.263 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -858.122505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.122505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.262226 (E_RNA) where: Base-Base interactions energy: -559.737 where: short stacking energy: -236.256 Base-Backbone interact. energy: -3.106 local terms energy: -311.419503 where: bonds (distance) C4'-P energy: -72.950 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: 16.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -787.764764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.764764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.720353 (E_RNA) where: Base-Base interactions energy: -553.685 where: short stacking energy: -231.744 Base-Backbone interact. energy: -1.401 local terms energy: -248.634126 where: bonds (distance) C4'-P energy: -61.357 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 15.956 (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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -721.511156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.511156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.805965 (E_RNA) where: Base-Base interactions energy: -476.259 where: short stacking energy: -218.117 Base-Backbone interact. energy: -0.672 local terms energy: -270.875262 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 26.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -741.426441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.426441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.225574 (E_RNA) where: Base-Base interactions energy: -516.174 where: short stacking energy: -209.873 Base-Backbone interact. energy: -1.615 local terms energy: -270.437312 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -59.820 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -63.153 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1162.328914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.328914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.374835 (E_RNA) where: Base-Base interactions energy: -782.221 where: short stacking energy: -350.340 Base-Backbone interact. energy: -1.334 local terms energy: -388.819871 where: bonds (distance) C4'-P energy: -77.511 bonds (distance) P-C4' energy: -71.889 flat angles C4'-P-C4' energy: -79.419 flat angles P-C4'-P energy: -62.536 tors. eta vs tors. theta energy: -97.465 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1108.165020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.165020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.063653 (E_RNA) where: Base-Base interactions energy: -747.827 where: short stacking energy: -321.452 Base-Backbone interact. energy: -1.631 local terms energy: -366.605753 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -78.716 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -55.777 tors. eta vs tors. theta energy: -91.345 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1116.285722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.285722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.716415 (E_RNA) where: Base-Base interactions energy: -761.303 where: short stacking energy: -330.726 Base-Backbone interact. energy: -2.057 local terms energy: -361.356489 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -83.069 flat angles C4'-P-C4' energy: -80.020 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -85.078 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1010.268102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.268102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.172613 (E_RNA) where: Base-Base interactions energy: -673.475 where: short stacking energy: -281.321 Base-Backbone interact. energy: -1.262 local terms energy: -346.435376 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -71.218 flat angles P-C4'-P energy: -58.089 tors. eta vs tors. theta energy: -96.354 Dist. restrs. and SS energy: 10.905 (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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1005.056174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.056174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.699222 (E_RNA) where: Base-Base interactions energy: -673.336 where: short stacking energy: -288.143 Base-Backbone interact. energy: -2.410 local terms energy: -339.952988 where: bonds (distance) C4'-P energy: -80.657 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -46.329 tors. eta vs tors. theta energy: -77.430 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -988.782425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.782425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.737549 (E_RNA) where: Base-Base interactions energy: -687.239 where: short stacking energy: -286.972 Base-Backbone interact. energy: -1.478 local terms energy: -311.020301 where: bonds (distance) C4'-P energy: -63.719 bonds (distance) P-C4' energy: -71.775 flat angles C4'-P-C4' energy: -66.172 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -909.567979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.567979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.799540 (E_RNA) where: Base-Base interactions energy: -620.224 where: short stacking energy: -269.347 Base-Backbone interact. energy: 0.629 local terms energy: -302.204015 where: bonds (distance) C4'-P energy: -72.117 bonds (distance) P-C4' energy: -59.469 flat angles C4'-P-C4' energy: -64.198 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 12.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -796.322601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.322601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.099186 (E_RNA) where: Base-Base interactions energy: -544.029 where: short stacking energy: -213.835 Base-Backbone interact. energy: 0.157 local terms energy: -271.226434 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 18.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -732.400206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.400206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.202845 (E_RNA) where: Base-Base interactions energy: -503.489 where: short stacking energy: -219.109 Base-Backbone interact. energy: -0.280 local terms energy: -259.433807 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -66.006 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 30.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -718.816858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.816858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.090601 (E_RNA) where: Base-Base interactions energy: -490.513 where: short stacking energy: -210.536 Base-Backbone interact. energy: 1.476 local terms energy: -267.053849 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -71.855 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 37.274 (S_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: 12 Temperature: 0.900000 Total energy: -1164.399846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.399846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.517735 (E_RNA) where: Base-Base interactions energy: -775.525 where: short stacking energy: -354.160 Base-Backbone interact. energy: -0.988 local terms energy: -397.004473 where: bonds (distance) C4'-P energy: -66.258 bonds (distance) P-C4' energy: -83.140 flat angles C4'-P-C4' energy: -89.873 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -103.582 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1127.218250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.218250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.268982 (E_RNA) where: Base-Base interactions energy: -787.909 where: short stacking energy: -349.336 Base-Backbone interact. energy: -0.804 local terms energy: -345.555692 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -73.232 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -87.219 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1118.743408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.743408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.914360 (E_RNA) where: Base-Base interactions energy: -758.406 where: short stacking energy: -342.493 Base-Backbone interact. energy: -1.972 local terms energy: -363.536652 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -68.838 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -55.891 tors. eta vs tors. theta energy: -96.498 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1021.855809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.855809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.924773 (E_RNA) where: Base-Base interactions energy: -699.621 where: short stacking energy: -290.350 Base-Backbone interact. energy: -0.475 local terms energy: -326.828991 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -71.329 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -81.441 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -997.188167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.188167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.133269 (E_RNA) where: Base-Base interactions energy: -693.138 where: short stacking energy: -289.218 Base-Backbone interact. energy: -1.290 local terms energy: -310.705834 where: bonds (distance) C4'-P energy: -63.831 bonds (distance) P-C4' energy: -70.039 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -951.970714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.970714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.594627 (E_RNA) where: Base-Base interactions energy: -657.894 where: short stacking energy: -289.541 Base-Backbone interact. energy: 0.554 local terms energy: -305.254530 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -932.567170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.567170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.997019 (E_RNA) where: Base-Base interactions energy: -653.149 where: short stacking energy: -279.766 Base-Backbone interact. energy: -0.256 local terms energy: -291.592751 where: bonds (distance) C4'-P energy: -57.752 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -786.297295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.297295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.944711 (E_RNA) where: Base-Base interactions energy: -521.312 where: short stacking energy: -213.867 Base-Backbone interact. energy: -0.236 local terms energy: -284.396900 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 19.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -770.202400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.202400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.611129 (E_RNA) where: Base-Base interactions energy: -517.529 where: short stacking energy: -238.254 Base-Backbone interact. energy: 0.381 local terms energy: -284.463901 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -59.279 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: 31.409 (S_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: 12 Temperature: 1.350000 Total energy: -678.183253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.183253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.087494 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -203.859 Base-Backbone interact. energy: 0.886 local terms energy: -269.672167 where: bonds (distance) C4'-P energy: -66.334 bonds (distance) P-C4' energy: -71.082 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 30.904 (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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1170.074606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.074606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.444916 (E_RNA) where: Base-Base interactions energy: -792.446 where: short stacking energy: -343.047 Base-Backbone interact. energy: -1.364 local terms energy: -382.635139 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -78.286 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -99.702 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1117.104071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.104071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.625081 (E_RNA) where: Base-Base interactions energy: -749.585 where: short stacking energy: -334.727 Base-Backbone interact. energy: 3.545 local terms energy: -381.584953 where: bonds (distance) C4'-P energy: -76.764 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -81.951 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -91.612 Dist. restrs. and SS energy: 10.521 (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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1134.590870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.590870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.628430 (E_RNA) where: Base-Base interactions energy: -788.251 where: short stacking energy: -349.078 Base-Backbone interact. energy: -0.060 local terms energy: -355.317537 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -70.343 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -106.781 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1049.180555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.180555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.850935 (E_RNA) where: Base-Base interactions energy: -731.142 where: short stacking energy: -307.203 Base-Backbone interact. energy: -0.084 local terms energy: -322.624995 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -77.362 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -83.276 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -984.989054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.989054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.998982 (E_RNA) where: Base-Base interactions energy: -661.397 where: short stacking energy: -275.623 Base-Backbone interact. energy: -0.870 local terms energy: -332.732098 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -78.030 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -79.560 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1021.916762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.916762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.315328 (E_RNA) where: Base-Base interactions energy: -702.215 where: short stacking energy: -309.584 Base-Backbone interact. energy: -0.210 local terms energy: -326.890465 where: bonds (distance) C4'-P energy: -62.809 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -78.522 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -87.617 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -929.090226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.090226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.146824 (E_RNA) where: Base-Base interactions energy: -628.627 where: short stacking energy: -239.383 Base-Backbone interact. energy: -2.975 local terms energy: -307.544726 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -64.309 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -820.473059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.473059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.657639 (E_RNA) where: Base-Base interactions energy: -543.860 where: short stacking energy: -223.549 Base-Backbone interact. energy: -1.537 local terms energy: -290.261146 where: bonds (distance) C4'-P energy: -68.038 bonds (distance) P-C4' energy: -71.400 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 15.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -771.417951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.417951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.520467 (E_RNA) where: Base-Base interactions energy: -532.125 where: short stacking energy: -226.727 Base-Backbone interact. energy: -0.263 local terms energy: -268.131797 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 29.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -672.188563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.188563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.960135 (E_RNA) where: Base-Base interactions energy: -454.260 where: short stacking energy: -185.570 Base-Backbone interact. energy: -1.170 local terms energy: -241.530092 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -62.485 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 24.772 (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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1179.990572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.990572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.550814 (E_RNA) where: Base-Base interactions energy: -799.558 where: short stacking energy: -354.146 Base-Backbone interact. energy: -0.885 local terms energy: -387.108325 where: bonds (distance) C4'-P energy: -67.695 bonds (distance) P-C4' energy: -82.039 flat angles C4'-P-C4' energy: -86.073 flat angles P-C4'-P energy: -52.381 tors. eta vs tors. theta energy: -98.920 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1118.821045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.821045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.293381 (E_RNA) where: Base-Base interactions energy: -756.360 where: short stacking energy: -340.232 Base-Backbone interact. energy: -0.942 local terms energy: -370.991062 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -80.566 flat angles C4'-P-C4' energy: -73.949 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -100.038 Dist. restrs. and SS energy: 9.472 (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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1123.582388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.582388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.616702 (E_RNA) where: Base-Base interactions energy: -758.514 where: short stacking energy: -351.405 Base-Backbone interact. energy: -1.974 local terms energy: -372.128291 where: bonds (distance) C4'-P energy: -61.854 bonds (distance) P-C4' energy: -78.281 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -107.087 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1050.821463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.821463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.373629 (E_RNA) where: Base-Base interactions energy: -726.368 where: short stacking energy: -314.349 Base-Backbone interact. energy: -2.088 local terms energy: -330.917300 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -96.750 Dist. restrs. and SS energy: 8.552 (S_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: 14 Temperature: 1.100000 Total energy: -1070.171238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.171238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.851366 (E_RNA) where: Base-Base interactions energy: -714.909 where: short stacking energy: -313.396 Base-Backbone interact. energy: -0.034 local terms energy: -363.908862 where: bonds (distance) C4'-P energy: -70.359 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -78.185 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -90.809 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -975.865240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.865240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.796793 (E_RNA) where: Base-Base interactions energy: -685.512 where: short stacking energy: -290.962 Base-Backbone interact. energy: 0.750 local terms energy: -301.034226 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -75.099 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -859.904169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.904169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.414973 (E_RNA) where: Base-Base interactions energy: -584.329 where: short stacking energy: -245.677 Base-Backbone interact. energy: -0.076 local terms energy: -292.010016 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 16.511 (S_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: 14 Temperature: 1.250000 Total energy: -908.974684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.974684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.830074 (E_RNA) where: Base-Base interactions energy: -605.994 where: short stacking energy: -248.376 Base-Backbone interact. energy: -2.255 local terms energy: -313.581312 where: bonds (distance) C4'-P energy: -67.652 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: 12.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -839.962797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.962797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.076101 (E_RNA) where: Base-Base interactions energy: -562.855 where: short stacking energy: -245.853 Base-Backbone interact. energy: -2.171 local terms energy: -299.050120 where: bonds (distance) C4'-P energy: -63.031 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -73.982 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 24.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -663.479228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.479228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.950107 (E_RNA) where: Base-Base interactions energy: -447.254 where: short stacking energy: -208.007 Base-Backbone interact. energy: 0.469 local terms energy: -246.164922 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 29.471 (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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1178.280587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.280587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.118878 (E_RNA) where: Base-Base interactions energy: -800.646 where: short stacking energy: -357.950 Base-Backbone interact. energy: -0.867 local terms energy: -384.606244 where: bonds (distance) C4'-P energy: -75.448 bonds (distance) P-C4' energy: -72.662 flat angles C4'-P-C4' energy: -79.949 flat angles P-C4'-P energy: -57.950 tors. eta vs tors. theta energy: -98.597 Dist. restrs. and SS energy: 7.838 (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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1150.214676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.214676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.628703 (E_RNA) where: Base-Base interactions energy: -769.705 where: short stacking energy: -346.378 Base-Backbone interact. energy: -1.154 local terms energy: -394.770181 where: bonds (distance) C4'-P energy: -69.912 bonds (distance) P-C4' energy: -82.871 flat angles C4'-P-C4' energy: -85.685 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -99.918 Dist. restrs. and SS energy: 15.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1119.597909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.597909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.378740 (E_RNA) where: Base-Base interactions energy: -760.541 where: short stacking energy: -344.852 Base-Backbone interact. energy: -0.421 local terms energy: -371.416576 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -81.979 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -54.117 tors. eta vs tors. theta energy: -98.245 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1110.229936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.229936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.551867 (E_RNA) where: Base-Base interactions energy: -754.817 where: short stacking energy: -329.295 Base-Backbone interact. energy: -0.861 local terms energy: -362.873179 where: bonds (distance) C4'-P energy: -68.851 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -55.717 tors. eta vs tors. theta energy: -86.971 Dist. restrs. and SS energy: 8.322 (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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1024.986476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.986476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.158171 (E_RNA) where: Base-Base interactions energy: -701.861 where: short stacking energy: -309.842 Base-Backbone interact. energy: 4.607 local terms energy: -335.903520 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -69.354 flat angles C4'-P-C4' energy: -75.578 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -93.048 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -969.335166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.335166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.034749 (E_RNA) where: Base-Base interactions energy: -657.115 where: short stacking energy: -273.279 Base-Backbone interact. energy: -1.786 local terms energy: -319.133902 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -67.646 flat angles C4'-P-C4' energy: -70.311 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -847.724040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.724040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.402516 (E_RNA) where: Base-Base interactions energy: -591.203 where: short stacking energy: -254.926 Base-Backbone interact. energy: -2.113 local terms energy: -275.086012 where: bonds (distance) C4'-P energy: -63.440 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -53.773 Dist. restrs. and SS energy: 20.678 (S_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: 15 Temperature: 1.250000 Total energy: -957.754847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.754847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.691426 (E_RNA) where: Base-Base interactions energy: -648.481 where: short stacking energy: -263.824 Base-Backbone interact. energy: 1.002 local terms energy: -322.211986 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -74.445 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -75.015 Dist. restrs. and SS energy: 11.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -852.304729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.304729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.767137 (E_RNA) where: Base-Base interactions energy: -565.093 where: short stacking energy: -240.712 Base-Backbone interact. energy: 0.026 local terms energy: -299.699852 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: 12.462 (S_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: 15 Temperature: 1.350000 Total energy: -674.484874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.484874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.051620 (E_RNA) where: Base-Base interactions energy: -453.086 where: short stacking energy: -194.563 Base-Backbone interact. energy: 2.739 local terms energy: -247.704896 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 23.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1163.178768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.178768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.106729 (E_RNA) where: Base-Base interactions energy: -781.135 where: short stacking energy: -341.917 Base-Backbone interact. energy: -0.361 local terms energy: -387.610525 where: bonds (distance) C4'-P energy: -77.791 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -86.260 flat angles P-C4'-P energy: -56.153 tors. eta vs tors. theta energy: -95.500 Dist. restrs. and SS energy: 5.928 (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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1157.750057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.750057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.687366 (E_RNA) where: Base-Base interactions energy: -780.056 where: short stacking energy: -351.619 Base-Backbone interact. energy: 0.540 local terms energy: -386.171562 where: bonds (distance) C4'-P energy: -78.497 bonds (distance) P-C4' energy: -74.328 flat angles C4'-P-C4' energy: -76.623 flat angles P-C4'-P energy: -55.551 tors. eta vs tors. theta energy: -101.172 Dist. restrs. and SS energy: 7.937 (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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1107.118402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.118402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.993802 (E_RNA) where: Base-Base interactions energy: -742.293 where: short stacking energy: -333.185 Base-Backbone interact. energy: -1.012 local terms energy: -372.689382 where: bonds (distance) C4'-P energy: -72.468 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -83.409 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -97.546 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1063.529593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.529593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.461271 (E_RNA) where: Base-Base interactions energy: -737.447 where: short stacking energy: -336.470 Base-Backbone interact. energy: -0.207 local terms energy: -336.807227 where: bonds (distance) C4'-P energy: -61.749 bonds (distance) P-C4' energy: -72.845 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -89.828 Dist. restrs. and SS energy: 10.932 (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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1017.436058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.436058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.219112 (E_RNA) where: Base-Base interactions energy: -675.083 where: short stacking energy: -287.520 Base-Backbone interact. energy: -1.800 local terms energy: -351.335691 where: bonds (distance) C4'-P energy: -65.490 bonds (distance) P-C4' energy: -72.173 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -50.503 tors. eta vs tors. theta energy: -85.419 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -972.615008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.615008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.661112 (E_RNA) where: Base-Base interactions energy: -659.650 where: short stacking energy: -295.936 Base-Backbone interact. energy: -0.622 local terms energy: -328.389080 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -86.550 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -936.657939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.657939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.621085 (E_RNA) where: Base-Base interactions energy: -630.007 where: short stacking energy: -271.154 Base-Backbone interact. energy: -2.501 local terms energy: -317.113070 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -54.744 tors. eta vs tors. theta energy: -73.500 Dist. restrs. and SS energy: 12.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -831.668552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.668552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.855650 (E_RNA) where: Base-Base interactions energy: -561.784 where: short stacking energy: -233.127 Base-Backbone interact. energy: 0.451 local terms energy: -284.521951 where: bonds (distance) C4'-P energy: -64.943 bonds (distance) P-C4' energy: -67.942 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 14.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -825.383122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.383122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.837457 (E_RNA) where: Base-Base interactions energy: -561.666 where: short stacking energy: -228.596 Base-Backbone interact. energy: -2.960 local terms energy: -283.211806 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -77.694 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 22.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -711.915635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.915635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.341824 (E_RNA) where: Base-Base interactions energy: -503.834 where: short stacking energy: -187.479 Base-Backbone interact. energy: 0.327 local terms energy: -226.835023 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: 18.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1164.578625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.578625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.114105 (E_RNA) where: Base-Base interactions energy: -798.308 where: short stacking energy: -330.462 Base-Backbone interact. energy: 0.120 local terms energy: -375.926136 where: bonds (distance) C4'-P energy: -78.646 bonds (distance) P-C4' energy: -81.697 flat angles C4'-P-C4' energy: -79.149 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -82.539 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1160.778493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.778493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.563884 (E_RNA) where: Base-Base interactions energy: -785.397 where: short stacking energy: -342.727 Base-Backbone interact. energy: 0.155 local terms energy: -384.322066 where: bonds (distance) C4'-P energy: -75.090 bonds (distance) P-C4' energy: -68.574 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -106.777 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1116.263953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.263953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.490466 (E_RNA) where: Base-Base interactions energy: -738.062 where: short stacking energy: -323.781 Base-Backbone interact. energy: -2.224 local terms energy: -381.204876 where: bonds (distance) C4'-P energy: -70.572 bonds (distance) P-C4' energy: -75.192 flat angles C4'-P-C4' energy: -86.394 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -90.876 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1087.443150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.443150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.327962 (E_RNA) where: Base-Base interactions energy: -735.612 where: short stacking energy: -311.611 Base-Backbone interact. energy: -1.032 local terms energy: -357.683597 where: bonds (distance) C4'-P energy: -64.747 bonds (distance) P-C4' energy: -70.533 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -87.632 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1050.607471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.607471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.084514 (E_RNA) where: Base-Base interactions energy: -707.117 where: short stacking energy: -290.341 Base-Backbone interact. energy: -1.827 local terms energy: -347.139830 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -90.722 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -987.208500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.208500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.829211 (E_RNA) where: Base-Base interactions energy: -666.487 where: short stacking energy: -274.399 Base-Backbone interact. energy: 0.060 local terms energy: -332.401713 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -81.138 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -952.515739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.515739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.126841 (E_RNA) where: Base-Base interactions energy: -636.910 where: short stacking energy: -271.089 Base-Backbone interact. energy: -1.652 local terms energy: -326.564992 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -73.967 flat angles C4'-P-C4' energy: -74.600 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 12.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -892.105429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.726125 (E_RNA) where: Base-Base interactions energy: -619.088 where: short stacking energy: -251.975 Base-Backbone interact. energy: -0.025 local terms energy: -288.613618 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -71.960 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: 15.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -748.301374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.301374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.541523 (E_RNA) where: Base-Base interactions energy: -499.946 where: short stacking energy: -197.593 Base-Backbone interact. energy: 2.186 local terms energy: -265.781212 where: bonds (distance) C4'-P energy: -67.662 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 15.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -767.821897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.821897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.322041 (E_RNA) where: Base-Base interactions energy: -528.577 where: short stacking energy: -218.079 Base-Backbone interact. energy: -0.943 local terms energy: -256.801696 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 18.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1201.421296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.421296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.639595 (E_RNA) where: Base-Base interactions energy: -825.947 where: short stacking energy: -366.861 Base-Backbone interact. energy: 1.465 local terms energy: -385.157772 where: bonds (distance) C4'-P energy: -66.930 bonds (distance) P-C4' energy: -79.112 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -111.225 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1138.045012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.045012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.553582 (E_RNA) where: Base-Base interactions energy: -778.864 where: short stacking energy: -347.069 Base-Backbone interact. energy: -1.653 local terms energy: -365.037028 where: bonds (distance) C4'-P energy: -62.050 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -58.488 tors. eta vs tors. theta energy: -98.948 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1130.659938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.659938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.907397 (E_RNA) where: Base-Base interactions energy: -779.419 where: short stacking energy: -355.941 Base-Backbone interact. energy: -2.079 local terms energy: -357.409309 where: bonds (distance) C4'-P energy: -55.081 bonds (distance) P-C4' energy: -76.587 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -52.977 tors. eta vs tors. theta energy: -96.490 Dist. restrs. and SS energy: 8.247 (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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1090.044908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.044908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.025302 (E_RNA) where: Base-Base interactions energy: -727.005 where: short stacking energy: -325.399 Base-Backbone interact. energy: -1.711 local terms energy: -367.309345 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -72.098 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -49.697 tors. eta vs tors. theta energy: -100.947 Dist. restrs. and SS energy: 5.980 (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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1039.335099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.335099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.038463 (E_RNA) where: Base-Base interactions energy: -701.944 where: short stacking energy: -309.791 Base-Backbone interact. energy: -0.362 local terms energy: -342.731936 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -74.172 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -82.390 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -998.355194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.355194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.301452 (E_RNA) where: Base-Base interactions energy: -691.668 where: short stacking energy: -293.884 Base-Backbone interact. energy: -1.718 local terms energy: -316.915904 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -88.266 Dist. restrs. and SS energy: 11.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -941.143742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.143742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.583213 (E_RNA) where: Base-Base interactions energy: -637.106 where: short stacking energy: -269.781 Base-Backbone interact. energy: -0.794 local terms energy: -315.682524 where: bonds (distance) C4'-P energy: -69.013 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -59.790 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -867.739935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.739935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.502390 (E_RNA) where: Base-Base interactions energy: -590.126 where: short stacking energy: -250.273 Base-Backbone interact. energy: -0.808 local terms energy: -296.567877 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 19.762 (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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -766.810399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.810399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.392675 (E_RNA) where: Base-Base interactions energy: -512.793 where: short stacking energy: -192.689 Base-Backbone interact. energy: 0.794 local terms energy: -273.393813 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 18.582 (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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -723.421182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.421182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.901775 (E_RNA) where: Base-Base interactions energy: -481.462 where: short stacking energy: -207.299 Base-Backbone interact. energy: -1.872 local terms energy: -265.567782 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -64.963 Dist. restrs. and SS energy: 25.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1191.139783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.139783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.553005 (E_RNA) where: Base-Base interactions energy: -823.711 where: short stacking energy: -372.508 Base-Backbone interact. energy: -1.682 local terms energy: -374.159315 where: bonds (distance) C4'-P energy: -71.992 bonds (distance) P-C4' energy: -71.985 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -52.622 tors. eta vs tors. theta energy: -107.149 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1142.297872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.297872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.837858 (E_RNA) where: Base-Base interactions energy: -772.014 where: short stacking energy: -356.558 Base-Backbone interact. energy: -0.093 local terms energy: -380.731447 where: bonds (distance) C4'-P energy: -72.345 bonds (distance) P-C4' energy: -72.122 flat angles C4'-P-C4' energy: -84.974 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -101.448 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1113.355255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.355255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.357582 (E_RNA) where: Base-Base interactions energy: -741.842 where: short stacking energy: -322.054 Base-Backbone interact. energy: 3.113 local terms energy: -379.628747 where: bonds (distance) C4'-P energy: -74.866 bonds (distance) P-C4' energy: -74.321 flat angles C4'-P-C4' energy: -80.205 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -96.002 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1095.603648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.603648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.629345 (E_RNA) where: Base-Base interactions energy: -735.266 where: short stacking energy: -338.825 Base-Backbone interact. energy: -2.368 local terms energy: -363.995252 where: bonds (distance) C4'-P energy: -67.133 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -79.372 flat angles P-C4'-P energy: -55.576 tors. eta vs tors. theta energy: -95.337 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1065.102858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.102858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.706663 (E_RNA) where: Base-Base interactions energy: -738.001 where: short stacking energy: -314.931 Base-Backbone interact. energy: -1.742 local terms energy: -329.963067 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -70.146 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -95.765 Dist. restrs. and SS energy: 4.604 (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: 19 Temperature: 1.150000 Total energy: -988.917944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.917944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.915261 (E_RNA) where: Base-Base interactions energy: -669.260 where: short stacking energy: -288.656 Base-Backbone interact. energy: -2.012 local terms energy: -330.643077 where: bonds (distance) C4'-P energy: -62.448 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -79.438 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -82.264 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -974.247737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.247737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.189463 (E_RNA) where: Base-Base interactions energy: -663.948 where: short stacking energy: -286.257 Base-Backbone interact. energy: 0.718 local terms energy: -326.959572 where: bonds (distance) C4'-P energy: -59.704 bonds (distance) P-C4' energy: -73.992 flat angles C4'-P-C4' energy: -66.709 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -79.429 Dist. restrs. and SS energy: 15.942 (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: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -874.227933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.227933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.798185 (E_RNA) where: Base-Base interactions energy: -606.278 where: short stacking energy: -260.819 Base-Backbone interact. energy: -0.351 local terms energy: -289.169090 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 21.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -728.574723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.574723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.332376 (E_RNA) where: Base-Base interactions energy: -507.161 where: short stacking energy: -213.820 Base-Backbone interact. energy: -0.590 local terms energy: -240.580713 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 19.758 (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: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -803.373492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.373492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.032203 (E_RNA) where: Base-Base interactions energy: -547.578 where: short stacking energy: -209.962 Base-Backbone interact. energy: -0.884 local terms energy: -278.570417 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -62.003 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 23.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1176.057176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.057176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.944331 (E_RNA) where: Base-Base interactions energy: -812.980 where: short stacking energy: -364.830 Base-Backbone interact. energy: -0.292 local terms energy: -367.671677 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -78.266 flat angles C4'-P-C4' energy: -77.117 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -97.347 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1142.931966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.931966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.570392 (E_RNA) where: Base-Base interactions energy: -777.401 where: short stacking energy: -351.321 Base-Backbone interact. energy: 0.711 local terms energy: -374.880389 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -80.273 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -56.135 tors. eta vs tors. theta energy: -98.926 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1122.593886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.593886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.639187 (E_RNA) where: Base-Base interactions energy: -759.910 where: short stacking energy: -311.898 Base-Backbone interact. energy: -0.758 local terms energy: -366.970573 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -70.370 flat angles C4'-P-C4' energy: -77.055 flat angles P-C4'-P energy: -59.852 tors. eta vs tors. theta energy: -89.573 Dist. restrs. and SS energy: 5.045 (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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1109.714725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.714725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.270888 (E_RNA) where: Base-Base interactions energy: -761.057 where: short stacking energy: -333.435 Base-Backbone interact. energy: -0.799 local terms energy: -355.414915 where: bonds (distance) C4'-P energy: -73.537 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -80.931 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -97.114 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1057.130720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.130720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.958679 (E_RNA) where: Base-Base interactions energy: -716.101 where: short stacking energy: -309.280 Base-Backbone interact. energy: -2.035 local terms energy: -348.823326 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -67.058 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -92.054 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1000.943463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.943463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.721696 (E_RNA) where: Base-Base interactions energy: -669.384 where: short stacking energy: -278.291 Base-Backbone interact. energy: -1.227 local terms energy: -338.110237 where: bonds (distance) C4'-P energy: -71.788 bonds (distance) P-C4' energy: -67.149 flat angles C4'-P-C4' energy: -70.447 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -80.362 Dist. restrs. and SS energy: 7.778 (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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -965.111175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.111175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.231013 (E_RNA) where: Base-Base interactions energy: -647.310 where: short stacking energy: -261.614 Base-Backbone interact. energy: -1.303 local terms energy: -330.617753 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -85.948 Dist. restrs. and SS energy: 14.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -878.887868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.887868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.453124 (E_RNA) where: Base-Base interactions energy: -599.974 where: short stacking energy: -251.190 Base-Backbone interact. energy: -0.513 local terms energy: -292.965766 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -69.048 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 14.565 (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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -870.817581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.817581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.405119 (E_RNA) where: Base-Base interactions energy: -605.441 where: short stacking energy: -253.365 Base-Backbone interact. energy: -0.837 local terms energy: -276.126567 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -693.109289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.109289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.524655 (E_RNA) where: Base-Base interactions energy: -470.306 where: short stacking energy: -182.909 Base-Backbone interact. energy: -1.849 local terms energy: -250.369039 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -72.432 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 29.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1201.224686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.224686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.492492 (E_RNA) where: Base-Base interactions energy: -813.662 where: short stacking energy: -354.331 Base-Backbone interact. energy: -3.383 local terms energy: -392.447814 where: bonds (distance) C4'-P energy: -76.068 bonds (distance) P-C4' energy: -75.115 flat angles C4'-P-C4' energy: -84.469 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -108.060 Dist. restrs. and SS energy: 8.268 (S_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: 21 Temperature: 0.950000 Total energy: -1150.105507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.105507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.092557 (E_RNA) where: Base-Base interactions energy: -775.048 where: short stacking energy: -345.454 Base-Backbone interact. energy: -0.515 local terms energy: -381.529602 where: bonds (distance) C4'-P energy: -73.899 bonds (distance) P-C4' energy: -67.881 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -104.360 Dist. restrs. and SS energy: 6.987 (S_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: 21 Temperature: 1.000000 Total energy: -1105.518740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.518740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.021155 (E_RNA) where: Base-Base interactions energy: -742.463 where: short stacking energy: -338.005 Base-Backbone interact. energy: -0.574 local terms energy: -373.983442 where: bonds (distance) C4'-P energy: -62.090 bonds (distance) P-C4' energy: -77.183 flat angles C4'-P-C4' energy: -85.228 flat angles P-C4'-P energy: -48.403 tors. eta vs tors. theta energy: -101.080 Dist. restrs. and SS energy: 11.502 (S_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: -1097.274791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.274791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.404363 (E_RNA) where: Base-Base interactions energy: -747.866 where: short stacking energy: -317.588 Base-Backbone interact. energy: -2.259 local terms energy: -356.278815 where: bonds (distance) C4'-P energy: -75.805 bonds (distance) P-C4' energy: -73.629 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -83.721 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1048.094028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.094028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.069493 (E_RNA) where: Base-Base interactions energy: -717.072 where: short stacking energy: -302.373 Base-Backbone interact. energy: -1.368 local terms energy: -335.628986 where: bonds (distance) C4'-P energy: -72.051 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -84.940 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -974.042246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.042246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.498475 (E_RNA) where: Base-Base interactions energy: -666.730 where: short stacking energy: -271.704 Base-Backbone interact. energy: 0.535 local terms energy: -323.303661 where: bonds (distance) C4'-P energy: -66.110 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -73.361 Dist. restrs. and SS energy: 15.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -980.254253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.254253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.582910 (E_RNA) where: Base-Base interactions energy: -683.071 where: short stacking energy: -290.662 Base-Backbone interact. energy: -1.921 local terms energy: -306.591010 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -79.903 Dist. restrs. and SS energy: 11.329 (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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -929.863101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.863101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.092105 (E_RNA) where: Base-Base interactions energy: -645.201 where: short stacking energy: -277.931 Base-Backbone interact. energy: 0.959 local terms energy: -292.849989 where: bonds (distance) C4'-P energy: -63.073 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -73.817 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -861.345215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.345215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.465008 (E_RNA) where: Base-Base interactions energy: -585.654 where: short stacking energy: -240.663 Base-Backbone interact. energy: -1.546 local terms energy: -288.265577 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -73.828 Dist. restrs. and SS energy: 14.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -736.804183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.804183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.985443 (E_RNA) where: Base-Base interactions energy: -485.464 where: short stacking energy: -191.336 Base-Backbone interact. energy: 4.060 local terms energy: -273.580662 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -64.612 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 18.181 (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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1196.654169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.654169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.602116 (E_RNA) where: Base-Base interactions energy: -811.397 where: short stacking energy: -350.518 Base-Backbone interact. energy: 1.238 local terms energy: -398.443481 where: bonds (distance) C4'-P energy: -81.020 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -80.206 flat angles P-C4'-P energy: -65.000 tors. eta vs tors. theta energy: -102.064 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1172.484819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.484819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.120667 (E_RNA) where: Base-Base interactions energy: -794.847 where: short stacking energy: -357.039 Base-Backbone interact. energy: -1.341 local terms energy: -384.932913 where: bonds (distance) C4'-P energy: -77.952 bonds (distance) P-C4' energy: -72.932 flat angles C4'-P-C4' energy: -71.831 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -103.529 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1137.631688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.631688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.435724 (E_RNA) where: Base-Base interactions energy: -751.839 where: short stacking energy: -321.651 Base-Backbone interact. energy: 0.188 local terms energy: -396.784796 where: bonds (distance) C4'-P energy: -66.302 bonds (distance) P-C4' energy: -70.986 flat angles C4'-P-C4' energy: -88.895 flat angles P-C4'-P energy: -65.304 tors. eta vs tors. theta energy: -105.298 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1115.621746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.621746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.529542 (E_RNA) where: Base-Base interactions energy: -760.124 where: short stacking energy: -330.147 Base-Backbone interact. energy: -2.453 local terms energy: -360.951837 where: bonds (distance) C4'-P energy: -68.546 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -81.437 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -93.342 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1072.985051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.985051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.689817 (E_RNA) where: Base-Base interactions energy: -727.393 where: short stacking energy: -330.040 Base-Backbone interact. energy: -0.584 local terms energy: -351.712837 where: bonds (distance) C4'-P energy: -74.345 bonds (distance) P-C4' energy: -73.768 flat angles C4'-P-C4' energy: -69.986 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -88.054 Dist. restrs. and SS energy: 6.705 (S_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: 22 Temperature: 1.150000 Total energy: -967.856432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.856432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.807094 (E_RNA) where: Base-Base interactions energy: -673.300 where: short stacking energy: -285.257 Base-Backbone interact. energy: -2.286 local terms energy: -305.220768 where: bonds (distance) C4'-P energy: -69.084 bonds (distance) P-C4' energy: -64.579 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -76.592 Dist. restrs. and SS energy: 12.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -973.476170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.476170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.087268 (E_RNA) where: Base-Base interactions energy: -646.468 where: short stacking energy: -264.743 Base-Backbone interact. energy: -0.629 local terms energy: -335.990411 where: bonds (distance) C4'-P energy: -72.780 bonds (distance) P-C4' energy: -70.946 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -84.895 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -938.827492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.827492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.590071 (E_RNA) where: Base-Base interactions energy: -636.304 where: short stacking energy: -269.740 Base-Backbone interact. energy: -1.188 local terms energy: -315.098300 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -65.419 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -74.042 Dist. restrs. and SS energy: 13.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -822.981690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.981690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.276750 (E_RNA) where: Base-Base interactions energy: -565.088 where: short stacking energy: -251.463 Base-Backbone interact. energy: -0.754 local terms energy: -280.434988 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 23.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -751.380838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.380838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.061868 (E_RNA) where: Base-Base interactions energy: -518.841 where: short stacking energy: -220.504 Base-Backbone interact. energy: -2.803 local terms energy: -250.417358 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 20.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1194.852136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.852136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.010123 (E_RNA) where: Base-Base interactions energy: -808.479 where: short stacking energy: -365.026 Base-Backbone interact. energy: -0.716 local terms energy: -390.815831 where: bonds (distance) C4'-P energy: -74.222 bonds (distance) P-C4' energy: -81.736 flat angles C4'-P-C4' energy: -81.247 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -99.619 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1148.988967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.988967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.173141 (E_RNA) where: Base-Base interactions energy: -807.908 where: short stacking energy: -354.092 Base-Backbone interact. energy: -1.585 local terms energy: -349.680838 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -69.970 flat angles C4'-P-C4' energy: -71.596 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -94.682 Dist. restrs. and SS energy: 10.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1143.804591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.804591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.700778 (E_RNA) where: Base-Base interactions energy: -782.320 where: short stacking energy: -333.546 Base-Backbone interact. energy: 0.690 local terms energy: -367.070910 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -70.188 flat angles C4'-P-C4' energy: -83.916 flat angles P-C4'-P energy: -50.797 tors. eta vs tors. theta energy: -99.077 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1134.709935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.709935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.679907 (E_RNA) where: Base-Base interactions energy: -765.398 where: short stacking energy: -339.917 Base-Backbone interact. energy: -1.091 local terms energy: -379.190354 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -72.777 flat angles C4'-P-C4' energy: -81.971 flat angles P-C4'-P energy: -54.501 tors. eta vs tors. theta energy: -101.754 Dist. restrs. and SS energy: 10.970 (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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1063.593341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.008564 (E_RNA) where: Base-Base interactions energy: -737.446 where: short stacking energy: -316.557 Base-Backbone interact. energy: -1.681 local terms energy: -330.881647 where: bonds (distance) C4'-P energy: -65.498 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -84.186 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -76.515 Dist. restrs. and SS energy: 6.415 (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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -970.275087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.275087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.198721 (E_RNA) where: Base-Base interactions energy: -674.703 where: short stacking energy: -292.498 Base-Backbone interact. energy: 0.307 local terms energy: -310.802429 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -78.343 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -76.808 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -974.312593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.312593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.565326 (E_RNA) where: Base-Base interactions energy: -674.464 where: short stacking energy: -261.806 Base-Backbone interact. energy: -0.370 local terms energy: -304.730680 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -923.710970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.710970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.180033 (E_RNA) where: Base-Base interactions energy: -641.041 where: short stacking energy: -268.764 Base-Backbone interact. energy: -1.016 local terms energy: -294.122501 where: bonds (distance) C4'-P energy: -61.264 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -73.340 Dist. restrs. and SS energy: 12.469 (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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -820.680047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.680047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.564321 (E_RNA) where: Base-Base interactions energy: -563.933 where: short stacking energy: -234.190 Base-Backbone interact. energy: 2.212 local terms energy: -277.843013 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 18.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -756.744012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.744012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.622110 (E_RNA) where: Base-Base interactions energy: -526.442 where: short stacking energy: -218.123 Base-Backbone interact. energy: 1.627 local terms energy: -244.806949 where: bonds (distance) C4'-P energy: -70.127 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 12.878 (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: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1188.161572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.161572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.079935 (E_RNA) where: Base-Base interactions energy: -792.463 where: short stacking energy: -367.180 Base-Backbone interact. energy: -0.549 local terms energy: -408.067494 where: bonds (distance) C4'-P energy: -68.844 bonds (distance) P-C4' energy: -81.218 flat angles C4'-P-C4' energy: -86.015 flat angles P-C4'-P energy: -67.026 tors. eta vs tors. theta energy: -104.965 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1175.039062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.039062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.454680 (E_RNA) where: Base-Base interactions energy: -815.392 where: short stacking energy: -353.422 Base-Backbone interact. energy: -1.076 local terms energy: -361.986997 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -73.724 flat angles P-C4'-P energy: -59.193 tors. eta vs tors. theta energy: -107.761 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1133.208906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.208906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.234738 (E_RNA) where: Base-Base interactions energy: -771.534 where: short stacking energy: -348.725 Base-Backbone interact. energy: -0.848 local terms energy: -366.852960 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -76.417 flat angles C4'-P-C4' energy: -79.989 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -102.289 Dist. restrs. and SS energy: 6.026 (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: 24 Temperature: 1.050000 Total energy: -1106.868823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.868823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.232802 (E_RNA) where: Base-Base interactions energy: -754.834 where: short stacking energy: -316.045 Base-Backbone interact. energy: 1.422 local terms energy: -357.821656 where: bonds (distance) C4'-P energy: -68.889 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -79.653 flat angles P-C4'-P energy: -55.921 tors. eta vs tors. theta energy: -89.000 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1051.770254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.770254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.547282 (E_RNA) where: Base-Base interactions energy: -714.706 where: short stacking energy: -309.352 Base-Backbone interact. energy: -1.565 local terms energy: -342.276509 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -86.327 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -995.599990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.599990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.574314 (E_RNA) where: Base-Base interactions energy: -676.135 where: short stacking energy: -291.316 Base-Backbone interact. energy: 1.673 local terms energy: -329.112653 where: bonds (distance) C4'-P energy: -60.575 bonds (distance) P-C4' energy: -75.402 flat angles C4'-P-C4' energy: -76.713 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1001.379128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.379128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.672896 (E_RNA) where: Base-Base interactions energy: -676.959 where: short stacking energy: -292.724 Base-Backbone interact. energy: -1.215 local terms energy: -332.498847 where: bonds (distance) C4'-P energy: -75.129 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -69.618 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -85.413 Dist. restrs. and SS energy: 9.294 (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: 24 Temperature: 1.250000 Total energy: -924.579207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.579207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.842725 (E_RNA) where: Base-Base interactions energy: -621.966 where: short stacking energy: -258.691 Base-Backbone interact. energy: -1.799 local terms energy: -309.078471 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -68.298 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -817.664100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.664100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.446271 (E_RNA) where: Base-Base interactions energy: -580.918 where: short stacking energy: -228.989 Base-Backbone interact. energy: 1.468 local terms energy: -247.995461 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -770.713267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.713267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.587216 (E_RNA) where: Base-Base interactions energy: -542.012 where: short stacking energy: -230.506 Base-Backbone interact. energy: -0.675 local terms energy: -251.900029 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -72.385 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 23.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1181.103539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.103539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.451531 (E_RNA) where: Base-Base interactions energy: -799.670 where: short stacking energy: -341.266 Base-Backbone interact. energy: 0.173 local terms energy: -390.953921 where: bonds (distance) C4'-P energy: -72.331 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -82.941 flat angles P-C4'-P energy: -55.898 tors. eta vs tors. theta energy: -98.128 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1160.468427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.468427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.793370 (E_RNA) where: Base-Base interactions energy: -793.759 where: short stacking energy: -345.568 Base-Backbone interact. energy: -1.265 local terms energy: -374.769208 where: bonds (distance) C4'-P energy: -75.220 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -77.890 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -97.873 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1149.015702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.015702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.433142 (E_RNA) where: Base-Base interactions energy: -778.595 where: short stacking energy: -340.706 Base-Backbone interact. energy: -1.040 local terms energy: -376.797847 where: bonds (distance) C4'-P energy: -64.191 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -78.615 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -99.150 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1121.589215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.589215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.963156 (E_RNA) where: Base-Base interactions energy: -759.238 where: short stacking energy: -324.578 Base-Backbone interact. energy: 1.858 local terms energy: -372.583530 where: bonds (distance) C4'-P energy: -74.934 bonds (distance) P-C4' energy: -76.186 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -55.117 tors. eta vs tors. theta energy: -97.805 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1053.203810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.203810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.099659 (E_RNA) where: Base-Base interactions energy: -721.152 where: short stacking energy: -292.870 Base-Backbone interact. energy: -0.423 local terms energy: -336.524838 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -69.611 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -91.280 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1025.167126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.167126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.234526 (E_RNA) where: Base-Base interactions energy: -691.318 where: short stacking energy: -289.676 Base-Backbone interact. energy: -0.200 local terms energy: -341.716338 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -48.983 tors. eta vs tors. theta energy: -87.037 Dist. restrs. and SS energy: 8.067 (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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -958.406727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.406727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.726808 (E_RNA) where: Base-Base interactions energy: -661.225 where: short stacking energy: -298.905 Base-Backbone interact. energy: 0.581 local terms energy: -308.082243 where: bonds (distance) C4'-P energy: -59.598 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -53.439 tors. eta vs tors. theta energy: -75.961 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -913.418317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.418317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.344845 (E_RNA) where: Base-Base interactions energy: -603.230 where: short stacking energy: -252.725 Base-Backbone interact. energy: -1.541 local terms energy: -321.573433 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -72.493 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -48.345 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: 12.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -898.948557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.948557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.921615 (E_RNA) where: Base-Base interactions energy: -611.775 where: short stacking energy: -246.950 Base-Backbone interact. energy: -1.660 local terms energy: -302.486442 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -70.674 Dist. restrs. and SS energy: 16.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -830.991919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.991919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.877382 (E_RNA) where: Base-Base interactions energy: -563.184 where: short stacking energy: -248.271 Base-Backbone interact. energy: -2.928 local terms energy: -284.765575 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -66.736 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -71.522 Dist. restrs. and SS energy: 19.885 (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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1189.708718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.708718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.875309 (E_RNA) where: Base-Base interactions energy: -801.176 where: short stacking energy: -362.256 Base-Backbone interact. energy: -0.150 local terms energy: -394.549669 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -79.941 flat angles C4'-P-C4' energy: -82.537 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -101.184 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1138.278093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.278093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.954250 (E_RNA) where: Base-Base interactions energy: -769.600 where: short stacking energy: -345.252 Base-Backbone interact. energy: -0.338 local terms energy: -376.015723 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -74.530 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -101.691 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1134.526861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.526861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.429387 (E_RNA) where: Base-Base interactions energy: -776.252 where: short stacking energy: -339.099 Base-Backbone interact. energy: -1.117 local terms energy: -363.060171 where: bonds (distance) C4'-P energy: -71.516 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -78.651 flat angles P-C4'-P energy: -59.996 tors. eta vs tors. theta energy: -92.979 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1094.815348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.815348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.656504 (E_RNA) where: Base-Base interactions energy: -737.767 where: short stacking energy: -319.139 Base-Backbone interact. energy: -1.659 local terms energy: -363.230177 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -78.726 flat angles C4'-P-C4' energy: -71.705 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -92.816 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1044.205314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.205314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.523940 (E_RNA) where: Base-Base interactions energy: -701.535 where: short stacking energy: -296.388 Base-Backbone interact. energy: -1.881 local terms energy: -347.107871 where: bonds (distance) C4'-P energy: -69.522 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -51.624 tors. eta vs tors. theta energy: -79.337 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1014.408104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.408104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.766945 (E_RNA) where: Base-Base interactions energy: -703.968 where: short stacking energy: -294.345 Base-Backbone interact. energy: 0.686 local terms energy: -317.485519 where: bonds (distance) C4'-P energy: -69.400 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -74.836 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -965.091099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.091099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.882684 (E_RNA) where: Base-Base interactions energy: -664.966 where: short stacking energy: -282.471 Base-Backbone interact. energy: 1.657 local terms energy: -312.573428 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -77.475 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -83.327 Dist. restrs. and SS energy: 10.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -889.947624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.947624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.243307 (E_RNA) where: Base-Base interactions energy: -612.954 where: short stacking energy: -259.865 Base-Backbone interact. energy: -0.260 local terms energy: -287.029021 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -72.660 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -878.679119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.679119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.702098 (E_RNA) where: Base-Base interactions energy: -602.859 where: short stacking energy: -268.058 Base-Backbone interact. energy: -1.838 local terms energy: -292.005513 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: 18.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -755.570931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.570931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.188189 (E_RNA) where: Base-Base interactions energy: -534.159 where: short stacking energy: -231.908 Base-Backbone interact. energy: -1.498 local terms energy: -244.531056 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: 24.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1210.126251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.126251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.414023 (E_RNA) where: Base-Base interactions energy: -827.359 where: short stacking energy: -371.593 Base-Backbone interact. energy: -1.510 local terms energy: -386.544182 where: bonds (distance) C4'-P energy: -68.163 bonds (distance) P-C4' energy: -74.957 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -63.280 tors. eta vs tors. theta energy: -104.177 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1195.442189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.442189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.608593 (E_RNA) where: Base-Base interactions energy: -814.989 where: short stacking energy: -358.509 Base-Backbone interact. energy: -0.790 local terms energy: -384.829298 where: bonds (distance) C4'-P energy: -78.286 bonds (distance) P-C4' energy: -82.023 flat angles C4'-P-C4' energy: -72.630 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -102.061 Dist. restrs. and SS energy: 5.166 (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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1121.821565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.821565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.988166 (E_RNA) where: Base-Base interactions energy: -772.040 where: short stacking energy: -349.205 Base-Backbone interact. energy: -1.828 local terms energy: -355.120572 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -74.073 flat angles C4'-P-C4' energy: -78.191 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -97.859 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1099.818539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.818539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.365131 (E_RNA) where: Base-Base interactions energy: -759.539 where: short stacking energy: -324.014 Base-Backbone interact. energy: -2.184 local terms energy: -344.641835 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -70.911 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -89.241 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1058.120960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.120960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.787653 (E_RNA) where: Base-Base interactions energy: -732.781 where: short stacking energy: -322.939 Base-Backbone interact. energy: -1.120 local terms energy: -331.886957 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -85.491 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -989.107285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.107285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.081771 (E_RNA) where: Base-Base interactions energy: -668.309 where: short stacking energy: -282.783 Base-Backbone interact. energy: -0.059 local terms energy: -326.713739 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -78.465 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -78.081 Dist. restrs. and SS energy: 5.974 (S_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: 27 Temperature: 1.200000 Total energy: -962.933777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.933777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.917436 (E_RNA) where: Base-Base interactions energy: -656.005 where: short stacking energy: -291.103 Base-Backbone interact. energy: -1.416 local terms energy: -317.495793 where: bonds (distance) C4'-P energy: -64.925 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -76.426 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -84.159 Dist. restrs. and SS energy: 11.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -912.380645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.380645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.356279 (E_RNA) where: Base-Base interactions energy: -615.484 where: short stacking energy: -259.851 Base-Backbone interact. energy: -2.764 local terms energy: -303.108913 where: bonds (distance) C4'-P energy: -66.618 bonds (distance) P-C4' energy: -75.708 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 8.976 (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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -879.382442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.382442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.517804 (E_RNA) where: Base-Base interactions energy: -600.999 where: short stacking energy: -244.023 Base-Backbone interact. energy: 0.003 local terms energy: -291.522092 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -66.319 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 13.135 (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: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -789.868172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.868172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.340949 (E_RNA) where: Base-Base interactions energy: -521.085 where: short stacking energy: -223.154 Base-Backbone interact. energy: -1.453 local terms energy: -287.802488 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -71.989 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -56.638 Dist. restrs. and SS energy: 20.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1211.333201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.333201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.086783 (E_RNA) where: Base-Base interactions energy: -813.944 where: short stacking energy: -365.041 Base-Backbone interact. energy: -0.626 local terms energy: -399.517065 where: bonds (distance) C4'-P energy: -75.048 bonds (distance) P-C4' energy: -80.961 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -64.078 tors. eta vs tors. theta energy: -98.149 Dist. restrs. and SS energy: 2.754 (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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1186.188838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.188838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.446983 (E_RNA) where: Base-Base interactions energy: -821.169 where: short stacking energy: -356.844 Base-Backbone interact. energy: 0.189 local terms energy: -371.466508 where: bonds (distance) C4'-P energy: -63.952 bonds (distance) P-C4' energy: -77.823 flat angles C4'-P-C4' energy: -85.117 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -99.067 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1153.205655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.205655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.492230 (E_RNA) where: Base-Base interactions energy: -799.426 where: short stacking energy: -362.845 Base-Backbone interact. energy: -0.709 local terms energy: -359.356770 where: bonds (distance) C4'-P energy: -61.146 bonds (distance) P-C4' energy: -68.557 flat angles C4'-P-C4' energy: -79.191 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -98.786 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1080.364297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.364297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.172553 (E_RNA) where: Base-Base interactions energy: -731.778 where: short stacking energy: -332.258 Base-Backbone interact. energy: -0.304 local terms energy: -356.090623 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -76.459 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -94.462 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1029.858708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.858708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.448793 (E_RNA) where: Base-Base interactions energy: -710.167 where: short stacking energy: -292.665 Base-Backbone interact. energy: 0.417 local terms energy: -327.698794 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -67.305 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1032.485945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.485945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.091414 (E_RNA) where: Base-Base interactions energy: -698.381 where: short stacking energy: -298.355 Base-Backbone interact. energy: -1.906 local terms energy: -342.804945 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -68.758 flat angles C4'-P-C4' energy: -77.524 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -90.233 Dist. restrs. and SS energy: 10.605 (S_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: -934.422829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.422829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.641955 (E_RNA) where: Base-Base interactions energy: -650.809 where: short stacking energy: -260.323 Base-Backbone interact. energy: 0.518 local terms energy: -296.350898 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 12.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -929.142014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.142014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.430778 (E_RNA) where: Base-Base interactions energy: -636.592 where: short stacking energy: -270.698 Base-Backbone interact. energy: 4.080 local terms energy: -305.919364 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -76.783 flat angles C4'-P-C4' energy: -70.301 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -847.736847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.736847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.728905 (E_RNA) where: Base-Base interactions energy: -577.168 where: short stacking energy: -227.752 Base-Backbone interact. energy: 0.400 local terms energy: -283.960868 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -65.131 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -65.229 Dist. restrs. and SS energy: 12.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -797.144291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.144291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.796934 (E_RNA) where: Base-Base interactions energy: -567.591 where: short stacking energy: -217.875 Base-Backbone interact. energy: -1.779 local terms energy: -251.426914 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 23.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1208.031643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.031643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.831254 (E_RNA) where: Base-Base interactions energy: -823.292 where: short stacking energy: -366.038 Base-Backbone interact. energy: -0.790 local terms energy: -386.749275 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -75.023 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -103.840 Dist. restrs. and SS energy: 2.800 (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: 29 Temperature: 0.950000 Total energy: -1171.621852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.621852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.223169 (E_RNA) where: Base-Base interactions energy: -805.573 where: short stacking energy: -338.563 Base-Backbone interact. energy: -1.514 local terms energy: -370.136306 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -71.568 flat angles C4'-P-C4' energy: -82.670 flat angles P-C4'-P energy: -53.432 tors. eta vs tors. theta energy: -96.179 Dist. restrs. and SS energy: 5.601 (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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1142.567050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.567050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.744705 (E_RNA) where: Base-Base interactions energy: -786.489 where: short stacking energy: -344.816 Base-Backbone interact. energy: -2.012 local terms energy: -361.244005 where: bonds (distance) C4'-P energy: -69.257 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -101.512 Dist. restrs. and SS energy: 7.178 (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: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1098.796064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.796064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.511703 (E_RNA) where: Base-Base interactions energy: -738.641 where: short stacking energy: -329.446 Base-Backbone interact. energy: -1.106 local terms energy: -366.764915 where: bonds (distance) C4'-P energy: -70.964 bonds (distance) P-C4' energy: -66.711 flat angles C4'-P-C4' energy: -77.541 flat angles P-C4'-P energy: -58.286 tors. eta vs tors. theta energy: -93.262 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1045.739176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.739176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.699725 (E_RNA) where: Base-Base interactions energy: -707.830 where: short stacking energy: -308.554 Base-Backbone interact. energy: -1.254 local terms energy: -346.615110 where: bonds (distance) C4'-P energy: -75.944 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -70.729 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -83.611 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1050.493303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.493303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.335651 (E_RNA) where: Base-Base interactions energy: -712.975 where: short stacking energy: -313.073 Base-Backbone interact. energy: -2.090 local terms energy: -340.270808 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -78.731 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -92.306 Dist. restrs. and SS energy: 4.842 (S_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: -981.036749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.036749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.757244 (E_RNA) where: Base-Base interactions energy: -674.067 where: short stacking energy: -287.443 Base-Backbone interact. energy: 2.813 local terms energy: -318.503074 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: 8.720 (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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -908.190788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.190788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.648892 (E_RNA) where: Base-Base interactions energy: -612.166 where: short stacking energy: -264.324 Base-Backbone interact. energy: -2.164 local terms energy: -303.318840 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: 9.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -859.137581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.137581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.825749 (E_RNA) where: Base-Base interactions energy: -586.660 where: short stacking energy: -237.317 Base-Backbone interact. energy: 0.316 local terms energy: -293.482152 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -63.753 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -65.559 Dist. restrs. and SS energy: 20.688 (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: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -812.451655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.451655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.397310 (E_RNA) where: Base-Base interactions energy: -539.042 where: short stacking energy: -243.453 Base-Backbone interact. energy: 0.203 local terms energy: -291.558750 where: bonds (distance) C4'-P energy: -64.415 bonds (distance) P-C4' energy: -61.653 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: 17.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1221.752177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.752177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.481556 (E_RNA) where: Base-Base interactions energy: -831.418 where: short stacking energy: -372.563 Base-Backbone interact. energy: -1.274 local terms energy: -392.790178 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -77.395 flat angles C4'-P-C4' energy: -77.806 flat angles P-C4'-P energy: -60.308 tors. eta vs tors. theta energy: -106.450 Dist. restrs. and SS energy: 3.729 (S_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: 30 Temperature: 0.950000 Total energy: -1204.946062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.268543 (E_RNA) where: Base-Base interactions energy: -816.841 where: short stacking energy: -362.441 Base-Backbone interact. energy: -0.660 local terms energy: -391.767806 where: bonds (distance) C4'-P energy: -79.388 bonds (distance) P-C4' energy: -75.268 flat angles C4'-P-C4' energy: -84.312 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -102.568 Dist. restrs. and SS energy: 4.322 (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: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1123.062753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.062753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.146081 (E_RNA) where: Base-Base interactions energy: -756.394 where: short stacking energy: -330.250 Base-Backbone interact. energy: -0.051 local terms energy: -371.701818 where: bonds (distance) C4'-P energy: -71.731 bonds (distance) P-C4' energy: -78.808 flat angles C4'-P-C4' energy: -73.562 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -99.997 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1113.746411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.746411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.398265 (E_RNA) where: Base-Base interactions energy: -762.546 where: short stacking energy: -351.899 Base-Backbone interact. energy: -0.771 local terms energy: -357.081419 where: bonds (distance) C4'-P energy: -67.422 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -101.189 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1053.632330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.632330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.557162 (E_RNA) where: Base-Base interactions energy: -720.335 where: short stacking energy: -317.246 Base-Backbone interact. energy: -1.450 local terms energy: -341.772559 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -72.662 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: 9.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1028.910217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.910217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.506764 (E_RNA) where: Base-Base interactions energy: -701.051 where: short stacking energy: -302.436 Base-Backbone interact. energy: -1.359 local terms energy: -337.096544 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -89.008 Dist. restrs. and SS energy: 10.597 (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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -993.097732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.097732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.441688 (E_RNA) where: Base-Base interactions energy: -702.841 where: short stacking energy: -287.058 Base-Backbone interact. energy: -2.938 local terms energy: -297.662885 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: 10.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -968.208824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.208824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.274743 (E_RNA) where: Base-Base interactions energy: -663.424 where: short stacking energy: -267.560 Base-Backbone interact. energy: 1.896 local terms energy: -314.746989 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -64.242 flat angles C4'-P-C4' energy: -74.815 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -885.128021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.128021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.727988 (E_RNA) where: Base-Base interactions energy: -595.787 where: short stacking energy: -259.256 Base-Backbone interact. energy: 4.903 local terms energy: -306.843541 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -72.288 Dist. restrs. and SS energy: 12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -790.945455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.945455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.512617 (E_RNA) where: Base-Base interactions energy: -540.281 where: short stacking energy: -224.553 Base-Backbone interact. energy: -0.481 local terms energy: -275.750096 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -64.960 flat angles C4'-P-C4' energy: -65.295 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 25.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1218.522208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.522208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.915601 (E_RNA) where: Base-Base interactions energy: -838.375 where: short stacking energy: -363.390 Base-Backbone interact. energy: -2.270 local terms energy: -381.270310 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -79.694 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -104.254 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1194.003936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.003936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.049075 (E_RNA) where: Base-Base interactions energy: -816.354 where: short stacking energy: -355.953 Base-Backbone interact. energy: 2.066 local terms energy: -386.761158 where: bonds (distance) C4'-P energy: -71.989 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -78.008 flat angles P-C4'-P energy: -62.068 tors. eta vs tors. theta energy: -106.000 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1122.841133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.841133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.115214 (E_RNA) where: Base-Base interactions energy: -764.517 where: short stacking energy: -342.446 Base-Backbone interact. energy: -2.077 local terms energy: -363.521798 where: bonds (distance) C4'-P energy: -63.402 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -73.918 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -102.509 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1119.857266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.857266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.475142 (E_RNA) where: Base-Base interactions energy: -745.328 where: short stacking energy: -330.587 Base-Backbone interact. energy: -1.096 local terms energy: -378.050922 where: bonds (distance) C4'-P energy: -66.533 bonds (distance) P-C4' energy: -69.771 flat angles C4'-P-C4' energy: -84.608 flat angles P-C4'-P energy: -58.425 tors. eta vs tors. theta energy: -98.715 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1059.746216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.746216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.157592 (E_RNA) where: Base-Base interactions energy: -728.856 where: short stacking energy: -317.592 Base-Backbone interact. energy: 1.001 local terms energy: -339.303060 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -59.515 flat angles C4'-P-C4' energy: -80.162 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -96.695 Dist. restrs. and SS energy: 7.411 (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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1016.644355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.644355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.931427 (E_RNA) where: Base-Base interactions energy: -685.790 where: short stacking energy: -301.810 Base-Backbone interact. energy: 0.876 local terms energy: -342.017383 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -78.242 flat angles C4'-P-C4' energy: -69.817 flat angles P-C4'-P energy: -48.697 tors. eta vs tors. theta energy: -80.647 Dist. restrs. and SS energy: 10.287 (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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -983.307058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.307058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.909300 (E_RNA) where: Base-Base interactions energy: -664.229 where: short stacking energy: -277.824 Base-Backbone interact. energy: -1.825 local terms energy: -321.855688 where: bonds (distance) C4'-P energy: -60.754 bonds (distance) P-C4' energy: -76.921 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -84.177 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -957.540140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.540140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.899209 (E_RNA) where: Base-Base interactions energy: -631.849 where: short stacking energy: -257.719 Base-Backbone interact. energy: 0.371 local terms energy: -331.421257 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 5.359 (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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -837.103349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.103349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.273382 (E_RNA) where: Base-Base interactions energy: -570.691 where: short stacking energy: -216.634 Base-Backbone interact. energy: -2.028 local terms energy: -277.554402 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -65.725 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 13.170 (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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -747.595495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.595495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.495319 (E_RNA) where: Base-Base interactions energy: -522.076 where: short stacking energy: -217.928 Base-Backbone interact. energy: 2.500 local terms energy: -251.919096 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -69.911 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 23.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1215.752358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.752358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.338589 (E_RNA) where: Base-Base interactions energy: -835.010 where: short stacking energy: -365.938 Base-Backbone interact. energy: -0.634 local terms energy: -382.694731 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -77.572 flat angles C4'-P-C4' energy: -83.128 flat angles P-C4'-P energy: -61.313 tors. eta vs tors. theta energy: -101.924 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1188.715368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.715368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.266911 (E_RNA) where: Base-Base interactions energy: -823.498 where: short stacking energy: -352.545 Base-Backbone interact. energy: 0.573 local terms energy: -371.342258 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -82.610 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -97.762 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1127.138650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.138650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.314356 (E_RNA) where: Base-Base interactions energy: -767.580 where: short stacking energy: -338.796 Base-Backbone interact. energy: -1.547 local terms energy: -364.186736 where: bonds (distance) C4'-P energy: -64.753 bonds (distance) P-C4' energy: -72.495 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -52.907 tors. eta vs tors. theta energy: -100.026 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1143.206619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.206619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.416553 (E_RNA) where: Base-Base interactions energy: -777.574 where: short stacking energy: -346.827 Base-Backbone interact. energy: -0.948 local terms energy: -369.893740 where: bonds (distance) C4'-P energy: -67.436 bonds (distance) P-C4' energy: -67.657 flat angles C4'-P-C4' energy: -81.910 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -99.896 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1081.962729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.962729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.725588 (E_RNA) where: Base-Base interactions energy: -733.839 where: short stacking energy: -314.207 Base-Backbone interact. energy: 1.375 local terms energy: -355.261387 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -81.577 flat angles P-C4'-P energy: -57.196 tors. eta vs tors. theta energy: -85.360 Dist. restrs. and SS energy: 5.763 (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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -988.352341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.352341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.169627 (E_RNA) where: Base-Base interactions energy: -667.821 where: short stacking energy: -291.297 Base-Backbone interact. energy: 0.922 local terms energy: -335.270203 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -76.340 Dist. restrs. and SS energy: 13.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1027.491786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.491786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.327114 (E_RNA) where: Base-Base interactions energy: -691.557 where: short stacking energy: -283.802 Base-Backbone interact. energy: -2.284 local terms energy: -342.485382 where: bonds (distance) C4'-P energy: -64.976 bonds (distance) P-C4' energy: -75.132 flat angles C4'-P-C4' energy: -72.977 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -85.190 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -914.290984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.290984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.415709 (E_RNA) where: Base-Base interactions energy: -639.173 where: short stacking energy: -273.396 Base-Backbone interact. energy: -1.105 local terms energy: -288.137734 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -68.039 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: 14.125 (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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -901.989542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.989542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.382509 (E_RNA) where: Base-Base interactions energy: -603.796 where: short stacking energy: -248.602 Base-Backbone interact. energy: -1.982 local terms energy: -304.604513 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -72.540 flat angles C4'-P-C4' energy: -62.048 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -775.659525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.659525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.852505 (E_RNA) where: Base-Base interactions energy: -522.638 where: short stacking energy: -203.525 Base-Backbone interact. energy: 2.989 local terms energy: -271.202724 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -67.747 flat angles C4'-P-C4' energy: -69.232 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 15.193 (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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1212.400768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.400768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.329365 (E_RNA) where: Base-Base interactions energy: -833.772 where: short stacking energy: -367.556 Base-Backbone interact. energy: -0.645 local terms energy: -380.912677 where: bonds (distance) C4'-P energy: -75.540 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -81.150 flat angles P-C4'-P energy: -56.834 tors. eta vs tors. theta energy: -96.538 Dist. restrs. and SS energy: 2.929 (S_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: 33 Temperature: 0.950000 Total energy: -1191.550914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.550914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.858124 (E_RNA) where: Base-Base interactions energy: -793.998 where: short stacking energy: -346.997 Base-Backbone interact. energy: -2.609 local terms energy: -401.250505 where: bonds (distance) C4'-P energy: -76.760 bonds (distance) P-C4' energy: -83.682 flat angles C4'-P-C4' energy: -80.677 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -99.443 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1124.492817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.492817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.245340 (E_RNA) where: Base-Base interactions energy: -763.929 where: short stacking energy: -324.392 Base-Backbone interact. energy: -1.114 local terms energy: -369.202720 where: bonds (distance) C4'-P energy: -73.423 bonds (distance) P-C4' energy: -75.730 flat angles C4'-P-C4' energy: -73.286 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -97.214 Dist. restrs. and SS energy: 9.753 (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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1127.141788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.141788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.592828 (E_RNA) where: Base-Base interactions energy: -781.324 where: short stacking energy: -328.197 Base-Backbone interact. energy: -1.583 local terms energy: -348.685199 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -91.762 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1121.193433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.193433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.565382 (E_RNA) where: Base-Base interactions energy: -776.515 where: short stacking energy: -343.165 Base-Backbone interact. energy: 1.102 local terms energy: -351.152271 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -72.606 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -57.893 tors. eta vs tors. theta energy: -96.837 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1034.810643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.810643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.901567 (E_RNA) where: Base-Base interactions energy: -706.420 where: short stacking energy: -305.977 Base-Backbone interact. energy: -2.112 local terms energy: -333.369697 where: bonds (distance) C4'-P energy: -61.903 bonds (distance) P-C4' energy: -66.830 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -86.718 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -991.462113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.462113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.144354 (E_RNA) where: Base-Base interactions energy: -687.468 where: short stacking energy: -270.082 Base-Backbone interact. energy: 1.887 local terms energy: -315.563159 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -79.650 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -989.852024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.852024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.976045 (E_RNA) where: Base-Base interactions energy: -679.523 where: short stacking energy: -289.808 Base-Backbone interact. energy: -0.884 local terms energy: -322.569557 where: bonds (distance) C4'-P energy: -56.897 bonds (distance) P-C4' energy: -61.547 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: 13.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -907.103298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.103298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.068726 (E_RNA) where: Base-Base interactions energy: -644.426 where: short stacking energy: -259.619 Base-Backbone interact. energy: -1.331 local terms energy: -272.311026 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -70.185 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -741.595696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.595696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.854862 (E_RNA) where: Base-Base interactions energy: -490.514 where: short stacking energy: -196.270 Base-Backbone interact. energy: -3.703 local terms energy: -264.638404 where: bonds (distance) C4'-P energy: -59.352 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 17.259 (S_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: 34 Temperature: 0.900000 Total energy: -1213.924840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.924840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.683459 (E_RNA) where: Base-Base interactions energy: -814.086 where: short stacking energy: -372.453 Base-Backbone interact. energy: -1.011 local terms energy: -404.586105 where: bonds (distance) C4'-P energy: -78.765 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -80.191 flat angles P-C4'-P energy: -62.375 tors. eta vs tors. theta energy: -105.490 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1141.921387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.921387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.022644 (E_RNA) where: Base-Base interactions energy: -770.488 where: short stacking energy: -343.771 Base-Backbone interact. energy: -1.720 local terms energy: -372.814089 where: bonds (distance) C4'-P energy: -74.588 bonds (distance) P-C4' energy: -72.367 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -101.138 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1131.365044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.365044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.530252 (E_RNA) where: Base-Base interactions energy: -777.624 where: short stacking energy: -341.588 Base-Backbone interact. energy: -1.573 local terms energy: -360.333216 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -72.589 flat angles C4'-P-C4' energy: -81.438 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -87.330 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1106.862953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.862953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.616461 (E_RNA) where: Base-Base interactions energy: -746.280 where: short stacking energy: -312.353 Base-Backbone interact. energy: -1.124 local terms energy: -372.212499 where: bonds (distance) C4'-P energy: -78.489 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -78.444 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -93.017 Dist. restrs. and SS energy: 12.754 (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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1100.444191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.444191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.163213 (E_RNA) where: Base-Base interactions energy: -765.615 where: short stacking energy: -337.871 Base-Backbone interact. energy: -1.493 local terms energy: -340.055128 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -77.461 flat angles P-C4'-P energy: -50.574 tors. eta vs tors. theta energy: -99.359 Dist. restrs. and SS energy: 6.719 (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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1029.687923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.687923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.172899 (E_RNA) where: Base-Base interactions energy: -723.028 where: short stacking energy: -299.975 Base-Backbone interact. energy: -1.073 local terms energy: -313.072163 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -66.495 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -84.063 Dist. restrs. and SS energy: 7.485 (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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -973.707636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.707636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.662711 (E_RNA) where: Base-Base interactions energy: -682.380 where: short stacking energy: -289.730 Base-Backbone interact. energy: 2.414 local terms energy: -304.697209 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -80.099 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -940.868950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.868950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.715128 (E_RNA) where: Base-Base interactions energy: -637.515 where: short stacking energy: -268.637 Base-Backbone interact. energy: 0.384 local terms energy: -313.584476 where: bonds (distance) C4'-P energy: -79.046 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: 9.846 (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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -897.411536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.411536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.702195 (E_RNA) where: Base-Base interactions energy: -606.669 where: short stacking energy: -271.900 Base-Backbone interact. energy: 0.307 local terms energy: -301.340208 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -73.077 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -727.688541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.688541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.559333 (E_RNA) where: Base-Base interactions energy: -509.632 where: short stacking energy: -178.571 Base-Backbone interact. energy: 3.574 local terms energy: -249.500956 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 27.871 (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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1222.569837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.569837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.684645 (E_RNA) where: Base-Base interactions energy: -830.485 where: short stacking energy: -366.024 Base-Backbone interact. energy: -1.079 local terms energy: -397.120769 where: bonds (distance) C4'-P energy: -69.628 bonds (distance) P-C4' energy: -78.393 flat angles C4'-P-C4' energy: -87.146 flat angles P-C4'-P energy: -57.080 tors. eta vs tors. theta energy: -104.874 Dist. restrs. and SS energy: 6.115 (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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1160.784412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.784412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.385399 (E_RNA) where: Base-Base interactions energy: -784.817 where: short stacking energy: -351.305 Base-Backbone interact. energy: -0.471 local terms energy: -379.096611 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -81.986 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -102.205 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1144.443558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.443558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.547224 (E_RNA) where: Base-Base interactions energy: -786.511 where: short stacking energy: -334.014 Base-Backbone interact. energy: -0.234 local terms energy: -364.801796 where: bonds (distance) C4'-P energy: -65.982 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -100.484 Dist. restrs. and SS energy: 7.104 (S_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: 35 Temperature: 1.050000 Total energy: -1104.932874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.932874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.477566 (E_RNA) where: Base-Base interactions energy: -739.982 where: short stacking energy: -312.347 Base-Backbone interact. energy: 0.845 local terms energy: -370.340944 where: bonds (distance) C4'-P energy: -68.025 bonds (distance) P-C4' energy: -77.126 flat angles C4'-P-C4' energy: -75.513 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -99.361 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1074.735072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.735072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.162552 (E_RNA) where: Base-Base interactions energy: -735.344 where: short stacking energy: -314.071 Base-Backbone interact. energy: 4.249 local terms energy: -352.067025 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -71.122 flat angles C4'-P-C4' energy: -77.581 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -100.277 Dist. restrs. and SS energy: 8.427 (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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1010.225737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.225737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.157754 (E_RNA) where: Base-Base interactions energy: -679.080 where: short stacking energy: -272.414 Base-Backbone interact. energy: -2.507 local terms energy: -333.570990 where: bonds (distance) C4'-P energy: -75.413 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -84.025 Dist. restrs. and SS energy: 4.932 (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: 35 Temperature: 1.200000 Total energy: -976.513610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.513610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.099111 (E_RNA) where: Base-Base interactions energy: -676.560 where: short stacking energy: -286.147 Base-Backbone interact. energy: 0.517 local terms energy: -309.056593 where: bonds (distance) C4'-P energy: -70.735 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -74.135 Dist. restrs. and SS energy: 8.586 (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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -941.290944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.290944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.151731 (E_RNA) where: Base-Base interactions energy: -651.288 where: short stacking energy: -264.857 Base-Backbone interact. energy: -1.422 local terms energy: -298.442432 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -75.789 flat angles C4'-P-C4' energy: -66.544 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -66.597 Dist. restrs. and SS energy: 9.861 (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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -888.462194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.462194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.420430 (E_RNA) where: Base-Base interactions energy: -617.134 where: short stacking energy: -253.288 Base-Backbone interact. energy: -1.039 local terms energy: -283.247427 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -64.269 Dist. restrs. and SS energy: 12.958 (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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -749.991906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.991906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.799931 (E_RNA) where: Base-Base interactions energy: -513.083 where: short stacking energy: -214.717 Base-Backbone interact. energy: -1.375 local terms energy: -256.342236 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 20.808 (S_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: 36 Temperature: 0.900000 Total energy: -1245.727309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.727309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.617050 (E_RNA) where: Base-Base interactions energy: -851.132 where: short stacking energy: -391.649 Base-Backbone interact. energy: -0.965 local terms energy: -399.520527 where: bonds (distance) C4'-P energy: -69.212 bonds (distance) P-C4' energy: -76.608 flat angles C4'-P-C4' energy: -87.187 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -114.627 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1173.265863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.265863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.737883 (E_RNA) where: Base-Base interactions energy: -791.369 where: short stacking energy: -356.498 Base-Backbone interact. energy: -1.171 local terms energy: -383.198457 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -83.993 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -99.388 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1152.679714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.679714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.247226 (E_RNA) where: Base-Base interactions energy: -783.713 where: short stacking energy: -344.654 Base-Backbone interact. energy: -2.003 local terms energy: -373.531184 where: bonds (distance) C4'-P energy: -72.371 bonds (distance) P-C4' energy: -72.378 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -55.717 tors. eta vs tors. theta energy: -99.004 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1085.888066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.888066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.038104 (E_RNA) where: Base-Base interactions energy: -726.600 where: short stacking energy: -310.884 Base-Backbone interact. energy: -2.712 local terms energy: -364.726064 where: bonds (distance) C4'-P energy: -68.637 bonds (distance) P-C4' energy: -74.006 flat angles C4'-P-C4' energy: -72.354 flat angles P-C4'-P energy: -58.706 tors. eta vs tors. theta energy: -91.023 Dist. restrs. and SS energy: 8.150 (S_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: 36 Temperature: 1.100000 Total energy: -1082.701433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.701433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.832462 (E_RNA) where: Base-Base interactions energy: -760.008 where: short stacking energy: -333.742 Base-Backbone interact. energy: -0.365 local terms energy: -327.459120 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -68.692 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -85.274 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1025.995652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.995652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.529507 (E_RNA) where: Base-Base interactions energy: -681.235 where: short stacking energy: -295.383 Base-Backbone interact. energy: -0.048 local terms energy: -357.246409 where: bonds (distance) C4'-P energy: -74.498 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -90.101 Dist. restrs. and SS energy: 12.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -997.843341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.843341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.652992 (E_RNA) where: Base-Base interactions energy: -678.623 where: short stacking energy: -270.159 Base-Backbone interact. energy: -2.529 local terms energy: -323.500523 where: bonds (distance) C4'-P energy: -68.592 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -81.772 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -928.572540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.572540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.814443 (E_RNA) where: Base-Base interactions energy: -633.801 where: short stacking energy: -275.716 Base-Backbone interact. energy: -1.697 local terms energy: -312.317217 where: bonds (distance) C4'-P energy: -66.385 bonds (distance) P-C4' energy: -64.990 flat angles C4'-P-C4' energy: -71.546 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -75.492 Dist. restrs. and SS energy: 19.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -895.340567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.340567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.248153 (E_RNA) where: Base-Base interactions energy: -589.947 where: short stacking energy: -251.478 Base-Backbone interact. energy: -0.193 local terms energy: -320.108009 where: bonds (distance) C4'-P energy: -71.435 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 14.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -767.982134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.982134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.379011 (E_RNA) where: Base-Base interactions energy: -505.932 where: short stacking energy: -207.042 Base-Backbone interact. energy: 3.832 local terms energy: -280.279077 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -73.713 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 14.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1227.081783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.081783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.469224 (E_RNA) where: Base-Base interactions energy: -825.983 where: short stacking energy: -376.195 Base-Backbone interact. energy: -1.542 local terms energy: -405.944506 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -84.350 flat angles C4'-P-C4' energy: -84.346 flat angles P-C4'-P energy: -56.294 tors. eta vs tors. theta energy: -110.654 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1172.551980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.551980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.368843 (E_RNA) where: Base-Base interactions energy: -800.882 where: short stacking energy: -346.235 Base-Backbone interact. energy: -0.010 local terms energy: -374.476234 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -78.172 flat angles C4'-P-C4' energy: -74.653 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -99.358 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1138.987287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.987287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.641875 (E_RNA) where: Base-Base interactions energy: -770.129 where: short stacking energy: -342.998 Base-Backbone interact. energy: -2.430 local terms energy: -371.083394 where: bonds (distance) C4'-P energy: -62.900 bonds (distance) P-C4' energy: -79.481 flat angles C4'-P-C4' energy: -80.770 flat angles P-C4'-P energy: -56.301 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1097.567451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.567451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.757077 (E_RNA) where: Base-Base interactions energy: -749.363 where: short stacking energy: -319.034 Base-Backbone interact. energy: 1.228 local terms energy: -356.621535 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -75.123 flat angles C4'-P-C4' energy: -84.166 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -84.100 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1094.917780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.917780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.219418 (E_RNA) where: Base-Base interactions energy: -756.236 where: short stacking energy: -326.718 Base-Backbone interact. energy: -2.687 local terms energy: -341.296385 where: bonds (distance) C4'-P energy: -63.660 bonds (distance) P-C4' energy: -69.811 flat angles C4'-P-C4' energy: -77.830 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -88.836 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1030.305885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.305885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.417220 (E_RNA) where: Base-Base interactions energy: -696.894 where: short stacking energy: -295.702 Base-Backbone interact. energy: -0.513 local terms energy: -341.009863 where: bonds (distance) C4'-P energy: -76.506 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -83.089 Dist. restrs. and SS energy: 8.111 (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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -961.343112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.343112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.958369 (E_RNA) where: Base-Base interactions energy: -658.704 where: short stacking energy: -259.812 Base-Backbone interact. energy: 0.940 local terms energy: -313.194394 where: bonds (distance) C4'-P energy: -69.099 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -67.284 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -953.593000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.593000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.939355 (E_RNA) where: Base-Base interactions energy: -649.226 where: short stacking energy: -283.286 Base-Backbone interact. energy: -0.923 local terms energy: -323.790398 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -66.615 flat angles C4'-P-C4' energy: -68.271 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -84.244 Dist. restrs. and SS energy: 20.346 (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: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -905.459687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.459687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.352175 (E_RNA) where: Base-Base interactions energy: -617.947 where: short stacking energy: -264.982 Base-Backbone interact. energy: 0.823 local terms energy: -301.228230 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -63.885 Dist. restrs. and SS energy: 12.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -794.101097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.101097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.422542 (E_RNA) where: Base-Base interactions energy: -549.476 where: short stacking energy: -243.798 Base-Backbone interact. energy: -1.466 local terms energy: -254.480274 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: 11.321 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1223.216783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.216783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.480499 (E_RNA) where: Base-Base interactions energy: -826.344 where: short stacking energy: -367.982 Base-Backbone interact. energy: -0.829 local terms energy: -398.307674 where: bonds (distance) C4'-P energy: -72.340 bonds (distance) P-C4' energy: -78.950 flat angles C4'-P-C4' energy: -84.895 flat angles P-C4'-P energy: -57.999 tors. eta vs tors. theta energy: -104.123 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1199.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.582624 (E_RNA) where: Base-Base interactions energy: -823.300 where: short stacking energy: -364.727 Base-Backbone interact. energy: -0.375 local terms energy: -381.907568 where: bonds (distance) C4'-P energy: -73.547 bonds (distance) P-C4' energy: -69.465 flat angles C4'-P-C4' energy: -84.963 flat angles P-C4'-P energy: -50.304 tors. eta vs tors. theta energy: -103.629 Dist. restrs. and SS energy: 6.332 (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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1146.054474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.054474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.523866 (E_RNA) where: Base-Base interactions energy: -797.099 where: short stacking energy: -351.108 Base-Backbone interact. energy: -1.091 local terms energy: -358.333217 where: bonds (distance) C4'-P energy: -79.047 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -69.922 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -98.408 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1085.710814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.710814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.276202 (E_RNA) where: Base-Base interactions energy: -743.499 where: short stacking energy: -316.024 Base-Backbone interact. energy: -1.398 local terms energy: -346.378480 where: bonds (distance) C4'-P energy: -73.730 bonds (distance) P-C4' energy: -65.175 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -81.941 Dist. restrs. and SS energy: 5.565 (S_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: 38 Temperature: 1.100000 Total energy: -1101.134819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.134819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.236100 (E_RNA) where: Base-Base interactions energy: -737.539 where: short stacking energy: -307.816 Base-Backbone interact. energy: -1.239 local terms energy: -368.458462 where: bonds (distance) C4'-P energy: -67.521 bonds (distance) P-C4' energy: -73.575 flat angles C4'-P-C4' energy: -78.593 flat angles P-C4'-P energy: -62.081 tors. eta vs tors. theta energy: -86.688 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1018.765943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.765943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.800069 (E_RNA) where: Base-Base interactions energy: -695.827 where: short stacking energy: -279.873 Base-Backbone interact. energy: -1.689 local terms energy: -331.283191 where: bonds (distance) C4'-P energy: -75.838 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -88.907 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -984.208974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.208974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.785208 (E_RNA) where: Base-Base interactions energy: -681.422 where: short stacking energy: -301.929 Base-Backbone interact. energy: 0.189 local terms energy: -314.552122 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -86.808 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -944.874995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.874995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.793712 (E_RNA) where: Base-Base interactions energy: -650.973 where: short stacking energy: -277.553 Base-Backbone interact. energy: -0.978 local terms energy: -301.843271 where: bonds (distance) C4'-P energy: -68.242 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -79.448 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -918.970974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.970974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.195160 (E_RNA) where: Base-Base interactions energy: -627.438 where: short stacking energy: -260.301 Base-Backbone interact. energy: 0.341 local terms energy: -301.097526 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -72.746 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -783.247392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.247392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.174021 (E_RNA) where: Base-Base interactions energy: -528.523 where: short stacking energy: -235.259 Base-Backbone interact. energy: -0.068 local terms energy: -276.582995 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 21.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1242.769171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.769171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.140392 (E_RNA) where: Base-Base interactions energy: -852.089 where: short stacking energy: -364.999 Base-Backbone interact. energy: -0.779 local terms energy: -394.272881 where: bonds (distance) C4'-P energy: -74.849 bonds (distance) P-C4' energy: -72.216 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -61.247 tors. eta vs tors. theta energy: -107.675 Dist. restrs. and SS energy: 4.371 (S_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: 39 Temperature: 0.950000 Total energy: -1186.394815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.394815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.771455 (E_RNA) where: Base-Base interactions energy: -801.425 where: short stacking energy: -374.325 Base-Backbone interact. energy: -0.374 local terms energy: -390.972203 where: bonds (distance) C4'-P energy: -72.075 bonds (distance) P-C4' energy: -62.935 flat angles C4'-P-C4' energy: -78.424 flat angles P-C4'-P energy: -66.412 tors. eta vs tors. theta energy: -111.126 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1159.767857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.767857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.465873 (E_RNA) where: Base-Base interactions energy: -767.081 where: short stacking energy: -341.745 Base-Backbone interact. energy: -2.989 local terms energy: -395.395612 where: bonds (distance) C4'-P energy: -76.666 bonds (distance) P-C4' energy: -73.713 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -57.411 tors. eta vs tors. theta energy: -102.477 Dist. restrs. and SS energy: 5.698 (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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1121.835154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.835154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.020002 (E_RNA) where: Base-Base interactions energy: -759.237 where: short stacking energy: -315.952 Base-Backbone interact. energy: -2.275 local terms energy: -367.507812 where: bonds (distance) C4'-P energy: -74.044 bonds (distance) P-C4' energy: -63.638 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -89.036 Dist. restrs. and SS energy: 7.185 (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: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1071.345864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.345864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.257658 (E_RNA) where: Base-Base interactions energy: -726.205 where: short stacking energy: -324.152 Base-Backbone interact. energy: -1.930 local terms energy: -350.123156 where: bonds (distance) C4'-P energy: -59.244 bonds (distance) P-C4' energy: -68.964 flat angles C4'-P-C4' energy: -76.818 flat angles P-C4'-P energy: -52.470 tors. eta vs tors. theta energy: -92.627 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1022.652986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.652986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.786276 (E_RNA) where: Base-Base interactions energy: -713.797 where: short stacking energy: -300.566 Base-Backbone interact. energy: -0.508 local terms energy: -316.481933 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -74.502 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -83.482 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -983.914641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.914641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.080581 (E_RNA) where: Base-Base interactions energy: -665.881 where: short stacking energy: -281.943 Base-Backbone interact. energy: 0.277 local terms energy: -329.476794 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -67.928 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -85.333 Dist. restrs. and SS energy: 11.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -958.102552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.102552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.227288 (E_RNA) where: Base-Base interactions energy: -660.330 where: short stacking energy: -278.658 Base-Backbone interact. energy: -0.920 local terms energy: -310.977969 where: bonds (distance) C4'-P energy: -56.364 bonds (distance) P-C4' energy: -65.949 flat angles C4'-P-C4' energy: -75.706 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: 14.125 (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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -925.468699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.468699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.439526 (E_RNA) where: Base-Base interactions energy: -660.719 where: short stacking energy: -268.046 Base-Backbone interact. energy: -0.650 local terms energy: -273.071392 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -69.943 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -824.126831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.126831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.773712 (E_RNA) where: Base-Base interactions energy: -567.266 where: short stacking energy: -229.418 Base-Backbone interact. energy: -1.286 local terms energy: -284.222638 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -65.131 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: 28.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1224.180799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.180799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.399317 (E_RNA) where: Base-Base interactions energy: -829.513 where: short stacking energy: -359.561 Base-Backbone interact. energy: -1.614 local terms energy: -397.273044 where: bonds (distance) C4'-P energy: -75.811 bonds (distance) P-C4' energy: -78.619 flat angles C4'-P-C4' energy: -80.885 flat angles P-C4'-P energy: -56.378 tors. eta vs tors. theta energy: -105.580 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1201.963674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.963674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.654095 (E_RNA) where: Base-Base interactions energy: -817.997 where: short stacking energy: -359.073 Base-Backbone interact. energy: -1.010 local terms energy: -387.647094 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -74.257 flat angles C4'-P-C4' energy: -84.515 flat angles P-C4'-P energy: -61.346 tors. eta vs tors. theta energy: -109.812 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1150.349300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.349300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.906266 (E_RNA) where: Base-Base interactions energy: -772.669 where: short stacking energy: -341.372 Base-Backbone interact. energy: -1.323 local terms energy: -381.914419 where: bonds (distance) C4'-P energy: -82.548 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -59.431 tors. eta vs tors. theta energy: -99.853 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1119.592422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.592422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.417508 (E_RNA) where: Base-Base interactions energy: -781.030 where: short stacking energy: -336.420 Base-Backbone interact. energy: -0.997 local terms energy: -344.391212 where: bonds (distance) C4'-P energy: -62.422 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -67.338 flat angles P-C4'-P energy: -51.618 tors. eta vs tors. theta energy: -103.626 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1060.883139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.883139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.294349 (E_RNA) where: Base-Base interactions energy: -710.309 where: short stacking energy: -319.557 Base-Backbone interact. energy: -1.202 local terms energy: -357.783520 where: bonds (distance) C4'-P energy: -72.224 bonds (distance) P-C4' energy: -72.758 flat angles C4'-P-C4' energy: -78.959 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -94.526 Dist. restrs. and SS energy: 8.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1049.834460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.834460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.088021 (E_RNA) where: Base-Base interactions energy: -712.547 where: short stacking energy: -290.716 Base-Backbone interact. energy: 0.635 local terms energy: -344.175941 where: bonds (distance) C4'-P energy: -68.393 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -80.486 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -95.085 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1007.620176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.620176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.662286 (E_RNA) where: Base-Base interactions energy: -697.764 where: short stacking energy: -279.743 Base-Backbone interact. energy: 1.745 local terms energy: -315.643037 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -82.486 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -942.893511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.893511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.650458 (E_RNA) where: Base-Base interactions energy: -646.483 where: short stacking energy: -268.259 Base-Backbone interact. energy: -1.966 local terms energy: -307.201086 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: 12.757 (S_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: 40 Temperature: 1.300000 Total energy: -959.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.563258 (E_RNA) where: Base-Base interactions energy: -650.817 where: short stacking energy: -266.090 Base-Backbone interact. energy: 0.780 local terms energy: -317.526465 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -81.195 Dist. restrs. and SS energy: 8.362 (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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -794.735639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.735639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.658324 (E_RNA) where: Base-Base interactions energy: -532.480 where: short stacking energy: -232.456 Base-Backbone interact. energy: -1.248 local terms energy: -281.929446 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 20.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1216.357923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.357923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.611257 (E_RNA) where: Base-Base interactions energy: -829.690 where: short stacking energy: -356.573 Base-Backbone interact. energy: -2.277 local terms energy: -387.644937 where: bonds (distance) C4'-P energy: -71.053 bonds (distance) P-C4' energy: -77.460 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -57.967 tors. eta vs tors. theta energy: -104.599 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1189.635842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.635842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.810329 (E_RNA) where: Base-Base interactions energy: -803.462 where: short stacking energy: -366.094 Base-Backbone interact. energy: -1.126 local terms energy: -390.222654 where: bonds (distance) C4'-P energy: -69.744 bonds (distance) P-C4' energy: -65.975 flat angles C4'-P-C4' energy: -84.256 flat angles P-C4'-P energy: -63.855 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: 5.174 (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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1175.111025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.111025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.477516 (E_RNA) where: Base-Base interactions energy: -788.688 where: short stacking energy: -354.405 Base-Backbone interact. energy: -1.949 local terms energy: -388.840611 where: bonds (distance) C4'-P energy: -71.242 bonds (distance) P-C4' energy: -69.192 flat angles C4'-P-C4' energy: -81.227 flat angles P-C4'-P energy: -65.828 tors. eta vs tors. theta energy: -101.350 Dist. restrs. and SS energy: 4.366 (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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1141.959057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.959057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.678850 (E_RNA) where: Base-Base interactions energy: -781.812 where: short stacking energy: -326.343 Base-Backbone interact. energy: -2.485 local terms energy: -364.381244 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -68.071 flat angles C4'-P-C4' energy: -81.787 flat angles P-C4'-P energy: -60.461 tors. eta vs tors. theta energy: -94.878 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1071.170560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.170560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.045305 (E_RNA) where: Base-Base interactions energy: -732.144 where: short stacking energy: -329.516 Base-Backbone interact. energy: -1.164 local terms energy: -345.737360 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -68.388 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -96.672 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1062.729974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.729974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.495800 (E_RNA) where: Base-Base interactions energy: -733.673 where: short stacking energy: -311.361 Base-Backbone interact. energy: 0.288 local terms energy: -335.110466 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -69.300 flat angles C4'-P-C4' energy: -75.298 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -75.748 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1066.168252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.168252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.946313 (E_RNA) where: Base-Base interactions energy: -731.927 where: short stacking energy: -298.084 Base-Backbone interact. energy: -1.659 local terms energy: -338.359614 where: bonds (distance) C4'-P energy: -67.648 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -71.173 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -83.714 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -982.200680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.200680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.908832 (E_RNA) where: Base-Base interactions energy: -678.267 where: short stacking energy: -286.872 Base-Backbone interact. energy: -2.298 local terms energy: -309.343896 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -66.321 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -85.404 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -885.292127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.292127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.032307 (E_RNA) where: Base-Base interactions energy: -639.592 where: short stacking energy: -269.808 Base-Backbone interact. energy: -1.369 local terms energy: -256.071058 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 11.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -786.423468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.423468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.452469 (E_RNA) where: Base-Base interactions energy: -511.212 where: short stacking energy: -236.182 Base-Backbone interact. energy: -0.950 local terms energy: -297.290377 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: 23.029 (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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1221.951145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.951145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.486483 (E_RNA) where: Base-Base interactions energy: -829.664 where: short stacking energy: -370.796 Base-Backbone interact. energy: -0.057 local terms energy: -397.765275 where: bonds (distance) C4'-P energy: -74.423 bonds (distance) P-C4' energy: -72.961 flat angles C4'-P-C4' energy: -78.460 flat angles P-C4'-P energy: -61.690 tors. eta vs tors. theta energy: -110.231 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1234.456212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.456212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.961910 (E_RNA) where: Base-Base interactions energy: -846.771 where: short stacking energy: -376.742 Base-Backbone interact. energy: 2.453 local terms energy: -393.643115 where: bonds (distance) C4'-P energy: -77.042 bonds (distance) P-C4' energy: -76.531 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -108.389 Dist. restrs. and SS energy: 3.506 (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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1172.724178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.724178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.787313 (E_RNA) where: Base-Base interactions energy: -793.718 where: short stacking energy: -334.156 Base-Backbone interact. energy: -1.326 local terms energy: -382.743663 where: bonds (distance) C4'-P energy: -73.826 bonds (distance) P-C4' energy: -78.047 flat angles C4'-P-C4' energy: -77.817 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -98.638 Dist. restrs. and SS energy: 5.063 (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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1117.882324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.882324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.723456 (E_RNA) where: Base-Base interactions energy: -742.871 where: short stacking energy: -323.306 Base-Backbone interact. energy: -1.152 local terms energy: -377.701396 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -74.270 flat angles C4'-P-C4' energy: -85.620 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -98.549 Dist. restrs. and SS energy: 3.841 (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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1090.287224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.287224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.213647 (E_RNA) where: Base-Base interactions energy: -741.982 where: short stacking energy: -333.896 Base-Backbone interact. energy: -0.554 local terms energy: -360.678370 where: bonds (distance) C4'-P energy: -59.638 bonds (distance) P-C4' energy: -74.000 flat angles C4'-P-C4' energy: -83.908 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -94.715 Dist. restrs. and SS energy: 12.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1064.277714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.277714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.758054 (E_RNA) where: Base-Base interactions energy: -716.903 where: short stacking energy: -317.719 Base-Backbone interact. energy: -1.295 local terms energy: -349.559855 where: bonds (distance) C4'-P energy: -69.135 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -95.919 Dist. restrs. and SS energy: 3.480 (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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1005.334959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.334959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.850708 (E_RNA) where: Base-Base interactions energy: -696.580 where: short stacking energy: -298.637 Base-Backbone interact. energy: 8.617 local terms energy: -326.888041 where: bonds (distance) C4'-P energy: -66.483 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -84.752 Dist. restrs. and SS energy: 9.516 (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: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -959.846003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.846003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.175453 (E_RNA) where: Base-Base interactions energy: -650.763 where: short stacking energy: -266.350 Base-Backbone interact. energy: -1.354 local terms energy: -317.058942 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -70.290 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -85.265 Dist. restrs. and SS energy: 9.329 (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: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -889.555111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.555111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.824466 (E_RNA) where: Base-Base interactions energy: -639.667 where: short stacking energy: -272.233 Base-Backbone interact. energy: -0.810 local terms energy: -266.347956 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: 17.269 (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: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -799.665154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.665154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.552341 (E_RNA) where: Base-Base interactions energy: -545.303 where: short stacking energy: -224.775 Base-Backbone interact. energy: -0.168 local terms energy: -275.081773 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 20.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1232.292679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.292679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.813833 (E_RNA) where: Base-Base interactions energy: -827.354 where: short stacking energy: -370.103 Base-Backbone interact. energy: -0.732 local terms energy: -409.727545 where: bonds (distance) C4'-P energy: -78.281 bonds (distance) P-C4' energy: -81.455 flat angles C4'-P-C4' energy: -85.938 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -105.724 Dist. restrs. and SS energy: 5.521 (S_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: 43 Temperature: 0.950000 Total energy: -1198.053901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.053901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.977589 (E_RNA) where: Base-Base interactions energy: -816.618 where: short stacking energy: -353.058 Base-Backbone interact. energy: -1.057 local terms energy: -384.302521 where: bonds (distance) C4'-P energy: -67.707 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -81.715 flat angles P-C4'-P energy: -60.923 tors. eta vs tors. theta energy: -105.532 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1194.019652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.019652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.859431 (E_RNA) where: Base-Base interactions energy: -811.049 where: short stacking energy: -354.022 Base-Backbone interact. energy: -1.231 local terms energy: -386.580011 where: bonds (distance) C4'-P energy: -65.777 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -85.000 flat angles P-C4'-P energy: -57.327 tors. eta vs tors. theta energy: -104.149 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1109.103198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.103198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.908663 (E_RNA) where: Base-Base interactions energy: -753.877 where: short stacking energy: -337.121 Base-Backbone interact. energy: -0.098 local terms energy: -362.933462 where: bonds (distance) C4'-P energy: -69.092 bonds (distance) P-C4' energy: -76.715 flat angles C4'-P-C4' energy: -78.960 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -89.291 Dist. restrs. and SS energy: 7.805 (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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1072.427714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.427714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.782776 (E_RNA) where: Base-Base interactions energy: -736.063 where: short stacking energy: -317.999 Base-Backbone interact. energy: -0.606 local terms energy: -346.113870 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -69.522 flat angles C4'-P-C4' energy: -77.816 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -88.186 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1033.707427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.707427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.829593 (E_RNA) where: Base-Base interactions energy: -703.566 where: short stacking energy: -290.650 Base-Backbone interact. energy: 0.363 local terms energy: -339.626765 where: bonds (distance) C4'-P energy: -63.516 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -57.266 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -999.423915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.423915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.293890 (E_RNA) where: Base-Base interactions energy: -691.674 where: short stacking energy: -293.048 Base-Backbone interact. energy: -1.113 local terms energy: -312.507606 where: bonds (distance) C4'-P energy: -75.042 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -77.795 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -916.618080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.618080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.919827 (E_RNA) where: Base-Base interactions energy: -636.891 where: short stacking energy: -255.610 Base-Backbone interact. energy: 1.301 local terms energy: -289.329706 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -917.104810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.104810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.461487 (E_RNA) where: Base-Base interactions energy: -620.212 where: short stacking energy: -273.938 Base-Backbone interact. energy: -1.253 local terms energy: -307.996346 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 12.357 (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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -799.832416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.832416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.378423 (E_RNA) where: Base-Base interactions energy: -527.125 where: short stacking energy: -228.475 Base-Backbone interact. energy: -1.242 local terms energy: -296.011565 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -80.357 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 24.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1216.390434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.390434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.279565 (E_RNA) where: Base-Base interactions energy: -826.888 where: short stacking energy: -367.739 Base-Backbone interact. energy: -1.867 local terms energy: -394.524001 where: bonds (distance) C4'-P energy: -79.226 bonds (distance) P-C4' energy: -67.597 flat angles C4'-P-C4' energy: -89.031 flat angles P-C4'-P energy: -50.330 tors. eta vs tors. theta energy: -108.340 Dist. restrs. and SS energy: 6.889 (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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1196.198156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.198156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.577269 (E_RNA) where: Base-Base interactions energy: -806.294 where: short stacking energy: -365.336 Base-Backbone interact. energy: -5.152 local terms energy: -389.130713 where: bonds (distance) C4'-P energy: -78.060 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -87.863 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -102.406 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1202.713297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.713297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.777679 (E_RNA) where: Base-Base interactions energy: -806.747 where: short stacking energy: -353.131 Base-Backbone interact. energy: -1.000 local terms energy: -398.030250 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -83.008 flat angles P-C4'-P energy: -64.333 tors. eta vs tors. theta energy: -105.604 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1148.973078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.973078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.353383 (E_RNA) where: Base-Base interactions energy: -778.003 where: short stacking energy: -324.744 Base-Backbone interact. energy: -0.840 local terms energy: -374.511084 where: bonds (distance) C4'-P energy: -77.436 bonds (distance) P-C4' energy: -72.969 flat angles C4'-P-C4' energy: -80.596 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -87.952 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1073.385261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.385261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.617898 (E_RNA) where: Base-Base interactions energy: -726.654 where: short stacking energy: -314.390 Base-Backbone interact. energy: -2.487 local terms energy: -352.476304 where: bonds (distance) C4'-P energy: -71.950 bonds (distance) P-C4' energy: -72.153 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -84.823 Dist. restrs. and SS energy: 8.233 (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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1048.640154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.640154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.291751 (E_RNA) where: Base-Base interactions energy: -710.724 where: short stacking energy: -306.477 Base-Backbone interact. energy: -3.606 local terms energy: -340.960901 where: bonds (distance) C4'-P energy: -59.178 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -79.934 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -90.497 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1000.949151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.949151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.144412 (E_RNA) where: Base-Base interactions energy: -675.138 where: short stacking energy: -278.149 Base-Backbone interact. energy: -1.887 local terms energy: -331.119237 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -76.580 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -85.344 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -929.049493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.049493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.308577 (E_RNA) where: Base-Base interactions energy: -644.186 where: short stacking energy: -262.788 Base-Backbone interact. energy: -1.584 local terms energy: -305.538431 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -47.178 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 22.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -895.835464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.835464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.831553 (E_RNA) where: Base-Base interactions energy: -619.215 where: short stacking energy: -274.643 Base-Backbone interact. energy: -0.506 local terms energy: -286.110896 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -769.315977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.315977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.472395 (E_RNA) where: Base-Base interactions energy: -496.808 where: short stacking energy: -219.734 Base-Backbone interact. energy: -0.908 local terms energy: -290.757255 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 19.156 (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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1213.307371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.307371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.733264 (E_RNA) where: Base-Base interactions energy: -817.187 where: short stacking energy: -370.108 Base-Backbone interact. energy: -0.270 local terms energy: -402.276636 where: bonds (distance) C4'-P energy: -75.698 bonds (distance) P-C4' energy: -75.366 flat angles C4'-P-C4' energy: -84.905 flat angles P-C4'-P energy: -59.456 tors. eta vs tors. theta energy: -106.852 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1230.651202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.651202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.648652 (E_RNA) where: Base-Base interactions energy: -835.707 where: short stacking energy: -372.051 Base-Backbone interact. energy: -1.304 local terms energy: -395.637199 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -75.073 flat angles C4'-P-C4' energy: -80.850 flat angles P-C4'-P energy: -65.423 tors. eta vs tors. theta energy: -109.050 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1141.551454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.551454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.721385 (E_RNA) where: Base-Base interactions energy: -777.884 where: short stacking energy: -340.258 Base-Backbone interact. energy: -1.729 local terms energy: -366.108405 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -68.568 flat angles C4'-P-C4' energy: -87.098 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -93.312 Dist. restrs. and SS energy: 4.170 (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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1135.383990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.383990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.479290 (E_RNA) where: Base-Base interactions energy: -772.414 where: short stacking energy: -345.139 Base-Backbone interact. energy: 0.392 local terms energy: -369.456865 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -77.741 flat angles C4'-P-C4' energy: -80.844 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -100.938 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1068.312988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.312988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.710532 (E_RNA) where: Base-Base interactions energy: -713.738 where: short stacking energy: -336.373 Base-Backbone interact. energy: -0.080 local terms energy: -362.892051 where: bonds (distance) C4'-P energy: -66.768 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -101.104 Dist. restrs. and SS energy: 8.398 (S_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: 45 Temperature: 1.150000 Total energy: -1032.762433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.762433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.863757 (E_RNA) where: Base-Base interactions energy: -686.563 where: short stacking energy: -300.650 Base-Backbone interact. energy: -1.591 local terms energy: -358.710052 where: bonds (distance) C4'-P energy: -73.701 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -79.056 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -94.076 Dist. restrs. and SS energy: 14.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1014.435583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.435583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.815495 (E_RNA) where: Base-Base interactions energy: -705.135 where: short stacking energy: -294.954 Base-Backbone interact. energy: -2.293 local terms energy: -318.387090 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -948.490156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.490156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.470663 (E_RNA) where: Base-Base interactions energy: -661.278 where: short stacking energy: -280.667 Base-Backbone interact. energy: -0.860 local terms energy: -295.332425 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -72.196 Dist. restrs. and SS energy: 8.981 (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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -888.859446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.859446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.823353 (E_RNA) where: Base-Base interactions energy: -613.981 where: short stacking energy: -258.356 Base-Backbone interact. energy: -1.714 local terms energy: -282.128244 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: 8.964 (S_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: 45 Temperature: 1.350000 Total energy: -752.702998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.702998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.719400 (E_RNA) where: Base-Base interactions energy: -495.498 where: short stacking energy: -207.863 Base-Backbone interact. energy: -1.424 local terms energy: -278.797409 where: bonds (distance) C4'-P energy: -65.705 bonds (distance) P-C4' energy: -67.759 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 23.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1249.047792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.047792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.631317 (E_RNA) where: Base-Base interactions energy: -845.663 where: short stacking energy: -385.582 Base-Backbone interact. energy: -0.758 local terms energy: -404.210391 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -72.714 flat angles C4'-P-C4' energy: -86.791 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -119.330 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1180.386114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.386114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.147817 (E_RNA) where: Base-Base interactions energy: -816.049 where: short stacking energy: -369.404 Base-Backbone interact. energy: -0.020 local terms energy: -368.079115 where: bonds (distance) C4'-P energy: -65.654 bonds (distance) P-C4' energy: -68.018 flat angles C4'-P-C4' energy: -75.382 flat angles P-C4'-P energy: -52.919 tors. eta vs tors. theta energy: -106.106 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1160.736014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.736014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.939949 (E_RNA) where: Base-Base interactions energy: -791.508 where: short stacking energy: -366.051 Base-Backbone interact. energy: -0.884 local terms energy: -377.547776 where: bonds (distance) C4'-P energy: -74.636 bonds (distance) P-C4' energy: -64.546 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -108.992 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1125.775603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.775603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.125442 (E_RNA) where: Base-Base interactions energy: -766.637 where: short stacking energy: -345.099 Base-Backbone interact. energy: -0.989 local terms energy: -362.499652 where: bonds (distance) C4'-P energy: -75.864 bonds (distance) P-C4' energy: -67.302 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -100.320 Dist. restrs. and SS energy: 4.350 (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: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1070.088332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.088332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.475243 (E_RNA) where: Base-Base interactions energy: -731.857 where: short stacking energy: -298.036 Base-Backbone interact. energy: -1.445 local terms energy: -342.172908 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -73.952 flat angles P-C4'-P energy: -55.461 tors. eta vs tors. theta energy: -91.345 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1045.564486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.564486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.338632 (E_RNA) where: Base-Base interactions energy: -714.815 where: short stacking energy: -315.247 Base-Backbone interact. energy: -0.325 local terms energy: -340.197882 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -70.014 flat angles C4'-P-C4' energy: -71.985 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -86.832 Dist. restrs. and SS energy: 9.774 (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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1046.556647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.556647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.937332 (E_RNA) where: Base-Base interactions energy: -699.859 where: short stacking energy: -301.184 Base-Backbone interact. energy: -0.470 local terms energy: -359.608184 where: bonds (distance) C4'-P energy: -69.342 bonds (distance) P-C4' energy: -70.869 flat angles C4'-P-C4' energy: -81.786 flat angles P-C4'-P energy: -53.404 tors. eta vs tors. theta energy: -84.207 Dist. restrs. and SS energy: 13.381 (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: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1005.668265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.668265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.053217 (E_RNA) where: Base-Base interactions energy: -687.893 where: short stacking energy: -292.694 Base-Backbone interact. energy: -0.717 local terms energy: -326.443609 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -72.965 flat angles P-C4'-P energy: -50.157 tors. eta vs tors. theta energy: -87.191 Dist. restrs. and SS energy: 9.385 (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: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -884.666108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.666108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.773818 (E_RNA) where: Base-Base interactions energy: -603.191 where: short stacking energy: -280.766 Base-Backbone interact. energy: 0.240 local terms energy: -297.823269 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -81.307 Dist. restrs. and SS energy: 16.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -774.519429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.519429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.705192 (E_RNA) where: Base-Base interactions energy: -515.581 where: short stacking energy: -218.296 Base-Backbone interact. energy: -1.840 local terms energy: -277.284038 where: bonds (distance) C4'-P energy: -64.242 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 20.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1251.501085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.501085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.801345 (E_RNA) where: Base-Base interactions energy: -827.272 where: short stacking energy: -365.357 Base-Backbone interact. energy: -0.592 local terms energy: -426.937562 where: bonds (distance) C4'-P energy: -83.926 bonds (distance) P-C4' energy: -81.549 flat angles C4'-P-C4' energy: -83.953 flat angles P-C4'-P energy: -58.900 tors. eta vs tors. theta energy: -118.609 Dist. restrs. and SS energy: 3.300 (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: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1202.302194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.302194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.862095 (E_RNA) where: Base-Base interactions energy: -792.495 where: short stacking energy: -357.454 Base-Backbone interact. energy: 1.287 local terms energy: -417.654798 where: bonds (distance) C4'-P energy: -81.786 bonds (distance) P-C4' energy: -74.473 flat angles C4'-P-C4' energy: -83.918 flat angles P-C4'-P energy: -64.949 tors. eta vs tors. theta energy: -112.529 Dist. restrs. and SS energy: 6.560 (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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1163.552841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.552841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.123118 (E_RNA) where: Base-Base interactions energy: -784.376 where: short stacking energy: -356.383 Base-Backbone interact. energy: -0.659 local terms energy: -383.087860 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -70.436 flat angles C4'-P-C4' energy: -82.257 flat angles P-C4'-P energy: -59.415 tors. eta vs tors. theta energy: -103.544 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1140.661924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.661924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.673896 (E_RNA) where: Base-Base interactions energy: -766.313 where: short stacking energy: -336.939 Base-Backbone interact. energy: -1.241 local terms energy: -378.119174 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -81.232 flat angles P-C4'-P energy: -61.645 tors. eta vs tors. theta energy: -103.458 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1038.344475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.344475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.705625 (E_RNA) where: Base-Base interactions energy: -694.640 where: short stacking energy: -293.486 Base-Backbone interact. energy: -2.501 local terms energy: -347.564452 where: bonds (distance) C4'-P energy: -74.519 bonds (distance) P-C4' energy: -69.437 flat angles C4'-P-C4' energy: -81.424 flat angles P-C4'-P energy: -48.586 tors. eta vs tors. theta energy: -73.598 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1035.340981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.340981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.290636 (E_RNA) where: Base-Base interactions energy: -722.948 where: short stacking energy: -300.984 Base-Backbone interact. energy: -0.644 local terms energy: -320.698685 where: bonds (distance) C4'-P energy: -69.528 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -75.994 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -77.693 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1059.176574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.176574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.602011 (E_RNA) where: Base-Base interactions energy: -722.792 where: short stacking energy: -315.630 Base-Backbone interact. energy: -0.088 local terms energy: -340.721884 where: bonds (distance) C4'-P energy: -66.775 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -94.605 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -959.930523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.930523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.287053 (E_RNA) where: Base-Base interactions energy: -681.428 where: short stacking energy: -289.806 Base-Backbone interact. energy: -0.046 local terms energy: -285.813481 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -891.760358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.760358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.417516 (E_RNA) where: Base-Base interactions energy: -599.422 where: short stacking energy: -254.393 Base-Backbone interact. energy: 1.239 local terms energy: -310.234398 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: 16.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -761.854742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.854742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.375316 (E_RNA) where: Base-Base interactions energy: -528.662 where: short stacking energy: -229.368 Base-Backbone interact. energy: 0.588 local terms energy: -254.301171 where: bonds (distance) C4'-P energy: -60.526 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 20.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1255.488270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.488270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.657673 (E_RNA) where: Base-Base interactions energy: -866.820 where: short stacking energy: -396.337 Base-Backbone interact. energy: -0.365 local terms energy: -390.472313 where: bonds (distance) C4'-P energy: -68.500 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -83.859 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -111.924 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1201.641536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.641536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.859117 (E_RNA) where: Base-Base interactions energy: -801.275 where: short stacking energy: -353.395 Base-Backbone interact. energy: -1.643 local terms energy: -404.940874 where: bonds (distance) C4'-P energy: -79.054 bonds (distance) P-C4' energy: -73.736 flat angles C4'-P-C4' energy: -81.472 flat angles P-C4'-P energy: -64.663 tors. eta vs tors. theta energy: -106.015 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1161.732506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.732506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.200446 (E_RNA) where: Base-Base interactions energy: -789.569 where: short stacking energy: -346.320 Base-Backbone interact. energy: -1.793 local terms energy: -376.837669 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -82.165 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -58.706 tors. eta vs tors. theta energy: -102.489 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1123.957478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.957478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.000552 (E_RNA) where: Base-Base interactions energy: -778.013 where: short stacking energy: -333.979 Base-Backbone interact. energy: 2.871 local terms energy: -355.858368 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -98.181 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1077.370316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.370316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.315701 (E_RNA) where: Base-Base interactions energy: -748.834 where: short stacking energy: -320.996 Base-Backbone interact. energy: -1.195 local terms energy: -335.286953 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -75.167 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -92.033 Dist. restrs. and SS energy: 7.945 (S_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: 48 Temperature: 1.150000 Total energy: -1014.490010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.490010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.712859 (E_RNA) where: Base-Base interactions energy: -695.569 where: short stacking energy: -292.369 Base-Backbone interact. energy: 1.075 local terms energy: -329.219078 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -69.679 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -91.677 Dist. restrs. and SS energy: 9.223 (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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1021.677292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.677292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.896031 (E_RNA) where: Base-Base interactions energy: -712.554 where: short stacking energy: -305.065 Base-Backbone interact. energy: 1.263 local terms energy: -314.604616 where: bonds (distance) C4'-P energy: -70.758 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -86.091 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -961.833227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.833227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.021758 (E_RNA) where: Base-Base interactions energy: -692.871 where: short stacking energy: -283.260 Base-Backbone interact. energy: 1.860 local terms energy: -276.011267 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -76.809 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -888.565549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.565549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.162704 (E_RNA) where: Base-Base interactions energy: -594.066 where: short stacking energy: -237.261 Base-Backbone interact. energy: 2.794 local terms energy: -306.890593 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -67.500 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -759.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.384652 (E_RNA) where: Base-Base interactions energy: -519.311 where: short stacking energy: -234.658 Base-Backbone interact. energy: -0.892 local terms energy: -270.181216 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -67.419 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 31.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1250.093824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.093824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.017805 (E_RNA) where: Base-Base interactions energy: -846.626 where: short stacking energy: -377.017 Base-Backbone interact. energy: 0.785 local terms energy: -406.176733 where: bonds (distance) C4'-P energy: -70.385 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -78.024 flat angles P-C4'-P energy: -66.509 tors. eta vs tors. theta energy: -114.602 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1177.646805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.646805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.575514 (E_RNA) where: Base-Base interactions energy: -800.453 where: short stacking energy: -346.640 Base-Backbone interact. energy: -1.723 local terms energy: -381.399281 where: bonds (distance) C4'-P energy: -73.915 bonds (distance) P-C4' energy: -76.646 flat angles C4'-P-C4' energy: -76.747 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -103.207 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1166.883603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.883603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.875511 (E_RNA) where: Base-Base interactions energy: -785.786 where: short stacking energy: -356.094 Base-Backbone interact. energy: 0.620 local terms energy: -389.709715 where: bonds (distance) C4'-P energy: -68.380 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -83.978 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1115.475533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.475533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.119162 (E_RNA) where: Base-Base interactions energy: -762.381 where: short stacking energy: -341.227 Base-Backbone interact. energy: 1.066 local terms energy: -359.804074 where: bonds (distance) C4'-P energy: -80.081 bonds (distance) P-C4' energy: -73.357 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -49.586 tors. eta vs tors. theta energy: -90.620 Dist. restrs. and SS energy: 5.644 (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: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1095.289545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.289545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.126351 (E_RNA) where: Base-Base interactions energy: -744.854 where: short stacking energy: -326.593 Base-Backbone interact. energy: -0.596 local terms energy: -353.677115 where: bonds (distance) C4'-P energy: -66.711 bonds (distance) P-C4' energy: -65.312 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -53.059 tors. eta vs tors. theta energy: -95.335 Dist. restrs. and SS energy: 3.837 (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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1060.401678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.401678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.695239 (E_RNA) where: Base-Base interactions energy: -736.482 where: short stacking energy: -309.499 Base-Backbone interact. energy: 0.262 local terms energy: -335.475144 where: bonds (distance) C4'-P energy: -60.897 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -84.083 flat angles P-C4'-P energy: -48.361 tors. eta vs tors. theta energy: -90.657 Dist. restrs. and SS energy: 11.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1022.003482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.003482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.311448 (E_RNA) where: Base-Base interactions energy: -679.949 where: short stacking energy: -296.748 Base-Backbone interact. energy: 5.418 local terms energy: -357.779547 where: bonds (distance) C4'-P energy: -73.342 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -82.088 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -90.032 Dist. restrs. and SS energy: 10.308 (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: 49 Temperature: 1.250000 Total energy: -952.919211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.919211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.586068 (E_RNA) where: Base-Base interactions energy: -669.008 where: short stacking energy: -295.670 Base-Backbone interact. energy: 0.597 local terms energy: -292.174448 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -66.239 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -79.392 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -863.696022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.696022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.234955 (E_RNA) where: Base-Base interactions energy: -592.824 where: short stacking energy: -257.458 Base-Backbone interact. energy: -1.911 local terms energy: -284.500024 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -68.187 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 15.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -791.078882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.078882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.624813 (E_RNA) where: Base-Base interactions energy: -509.511 where: short stacking energy: -217.648 Base-Backbone interact. energy: 0.899 local terms energy: -313.012859 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -74.442 flat angles C4'-P-C4' energy: -69.543 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 30.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1255.355002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.355002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.470780 (E_RNA) where: Base-Base interactions energy: -842.690 where: short stacking energy: -380.122 Base-Backbone interact. energy: -2.059 local terms energy: -413.721510 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -74.910 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -66.192 tors. eta vs tors. theta energy: -120.328 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1176.608554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.608554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.755177 (E_RNA) where: Base-Base interactions energy: -806.386 where: short stacking energy: -346.884 Base-Backbone interact. energy: 0.522 local terms energy: -377.890426 where: bonds (distance) C4'-P energy: -72.327 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -106.962 Dist. restrs. and SS energy: 7.147 (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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1191.322318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.322318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.925093 (E_RNA) where: Base-Base interactions energy: -815.037 where: short stacking energy: -367.029 Base-Backbone interact. energy: -1.586 local terms energy: -380.301916 where: bonds (distance) C4'-P energy: -78.816 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -102.363 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1134.176659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.176659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.555188 (E_RNA) where: Base-Base interactions energy: -773.679 where: short stacking energy: -343.547 Base-Backbone interact. energy: -1.570 local terms energy: -365.305459 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -74.514 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -96.904 Dist. restrs. and SS energy: 6.379 (S_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: 50 Temperature: 1.100000 Total energy: -1123.927387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.927387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.329318 (E_RNA) where: Base-Base interactions energy: -787.187 where: short stacking energy: -344.375 Base-Backbone interact. energy: -0.323 local terms energy: -338.818454 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -80.877 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -99.664 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1064.996238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.996238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.649707 (E_RNA) where: Base-Base interactions energy: -751.418 where: short stacking energy: -311.259 Base-Backbone interact. energy: -1.304 local terms energy: -318.927637 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -76.318 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -90.010 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1038.954755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.954755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.604224 (E_RNA) where: Base-Base interactions energy: -708.137 where: short stacking energy: -324.592 Base-Backbone interact. energy: 1.728 local terms energy: -338.194968 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -74.182 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -55.306 tors. eta vs tors. theta energy: -89.835 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -982.225432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.225432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.057932 (E_RNA) where: Base-Base interactions energy: -682.843 where: short stacking energy: -256.619 Base-Backbone interact. energy: -1.630 local terms energy: -306.584268 where: bonds (distance) C4'-P energy: -59.422 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -69.426 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -83.491 Dist. restrs. and SS energy: 8.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -842.109721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.109721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.956934 (E_RNA) where: Base-Base interactions energy: -556.754 where: short stacking energy: -229.655 Base-Backbone interact. energy: -1.949 local terms energy: -299.254046 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 15.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -858.445576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.445576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.014263 (E_RNA) where: Base-Base interactions energy: -614.232 where: short stacking energy: -265.219 Base-Backbone interact. energy: 0.003 local terms energy: -257.785060 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 13.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1264.620281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.620281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.848806 (E_RNA) where: Base-Base interactions energy: -849.680 where: short stacking energy: -386.793 Base-Backbone interact. energy: -1.208 local terms energy: -416.960474 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -80.330 flat angles C4'-P-C4' energy: -84.118 flat angles P-C4'-P energy: -61.926 tors. eta vs tors. theta energy: -121.596 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1213.877019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.877019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.874170 (E_RNA) where: Base-Base interactions energy: -821.804 where: short stacking energy: -369.281 Base-Backbone interact. energy: -0.968 local terms energy: -399.101599 where: bonds (distance) C4'-P energy: -66.893 bonds (distance) P-C4' energy: -77.915 flat angles C4'-P-C4' energy: -87.152 flat angles P-C4'-P energy: -57.119 tors. eta vs tors. theta energy: -110.022 Dist. restrs. and SS energy: 7.997 (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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1206.220079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.220079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.543762 (E_RNA) where: Base-Base interactions energy: -827.547 where: short stacking energy: -364.411 Base-Backbone interact. energy: -2.403 local terms energy: -381.593694 where: bonds (distance) C4'-P energy: -72.086 bonds (distance) P-C4' energy: -75.639 flat angles C4'-P-C4' energy: -81.353 flat angles P-C4'-P energy: -51.093 tors. eta vs tors. theta energy: -101.421 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1134.439167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.439167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.512131 (E_RNA) where: Base-Base interactions energy: -771.162 where: short stacking energy: -352.344 Base-Backbone interact. energy: -1.073 local terms energy: -367.277528 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -76.025 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -104.203 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. 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: -1105.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.438872 (E_RNA) where: Base-Base interactions energy: -748.905 where: short stacking energy: -329.695 Base-Backbone interact. energy: 0.361 local terms energy: -360.894035 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -83.444 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1057.747393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.747393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.377284 (E_RNA) where: Base-Base interactions energy: -711.017 where: short stacking energy: -301.570 Base-Backbone interact. energy: -0.397 local terms energy: -352.963006 where: bonds (distance) C4'-P energy: -71.775 bonds (distance) P-C4' energy: -81.224 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -93.943 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1065.676892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.676892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.913077 (E_RNA) where: Base-Base interactions energy: -740.154 where: short stacking energy: -311.474 Base-Backbone interact. energy: 4.283 local terms energy: -335.041820 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -87.353 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -89.322 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -967.755499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.755499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.235659 (E_RNA) where: Base-Base interactions energy: -658.043 where: short stacking energy: -289.833 Base-Backbone interact. energy: -0.958 local terms energy: -319.234675 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -88.552 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -845.311110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.311110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.281648 (E_RNA) where: Base-Base interactions energy: -582.725 where: short stacking energy: -247.211 Base-Backbone interact. energy: -0.451 local terms energy: -274.105291 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -67.715 Dist. restrs. and SS energy: 11.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -856.810538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.810538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.229818 (E_RNA) where: Base-Base interactions energy: -572.931 where: short stacking energy: -243.280 Base-Backbone interact. energy: -1.871 local terms energy: -297.428181 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: 15.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1253.857034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.857034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.246650 (E_RNA) where: Base-Base interactions energy: -848.089 where: short stacking energy: -381.435 Base-Backbone interact. energy: -1.303 local terms energy: -406.854889 where: bonds (distance) C4'-P energy: -69.851 bonds (distance) P-C4' energy: -78.240 flat angles C4'-P-C4' energy: -85.721 flat angles P-C4'-P energy: -62.459 tors. eta vs tors. theta energy: -110.585 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1197.943409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.943409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.590628 (E_RNA) where: Base-Base interactions energy: -825.537 where: short stacking energy: -372.674 Base-Backbone interact. energy: -0.298 local terms energy: -378.755785 where: bonds (distance) C4'-P energy: -74.398 bonds (distance) P-C4' energy: -67.148 flat angles C4'-P-C4' energy: -82.871 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -107.404 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1165.101371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.101371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.956642 (E_RNA) where: Base-Base interactions energy: -787.781 where: short stacking energy: -325.383 Base-Backbone interact. energy: -1.990 local terms energy: -380.185953 where: bonds (distance) C4'-P energy: -72.472 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -80.117 flat angles P-C4'-P energy: -59.769 tors. eta vs tors. theta energy: -97.998 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1156.574695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.574695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.685578 (E_RNA) where: Base-Base interactions energy: -791.861 where: short stacking energy: -348.989 Base-Backbone interact. energy: -1.851 local terms energy: -373.973150 where: bonds (distance) C4'-P energy: -62.735 bonds (distance) P-C4' energy: -68.752 flat angles C4'-P-C4' energy: -74.754 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -111.345 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. 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: -1072.545111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.545111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.365043 (E_RNA) where: Base-Base interactions energy: -730.445 where: short stacking energy: -310.806 Base-Backbone interact. energy: -1.569 local terms energy: -348.350632 where: bonds (distance) C4'-P energy: -59.968 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -80.867 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -88.572 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1038.797232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.797232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.529913 (E_RNA) where: Base-Base interactions energy: -704.201 where: short stacking energy: -284.827 Base-Backbone interact. energy: -1.633 local terms energy: -337.695704 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -73.304 flat angles C4'-P-C4' energy: -87.098 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -71.533 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1066.831624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.831624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.410593 (E_RNA) where: Base-Base interactions energy: -727.061 where: short stacking energy: -312.436 Base-Backbone interact. energy: -1.991 local terms energy: -339.358382 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -73.860 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -964.607604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.607604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.835404 (E_RNA) where: Base-Base interactions energy: -663.206 where: short stacking energy: -284.769 Base-Backbone interact. energy: -0.746 local terms energy: -309.884212 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -82.279 Dist. restrs. and SS energy: 9.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -895.541177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.541177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.161373 (E_RNA) where: Base-Base interactions energy: -611.107 where: short stacking energy: -271.420 Base-Backbone interact. energy: -1.683 local terms energy: -294.371305 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: 11.620 (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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -772.286326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.286326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.506482 (E_RNA) where: Base-Base interactions energy: -523.033 where: short stacking energy: -225.499 Base-Backbone interact. energy: 0.280 local terms energy: -274.753814 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 25.220 (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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1249.532551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.532551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.002393 (E_RNA) where: Base-Base interactions energy: -861.328 where: short stacking energy: -389.112 Base-Backbone interact. energy: -0.850 local terms energy: -389.823938 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -79.669 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -61.001 tors. eta vs tors. theta energy: -107.330 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1183.087391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.087391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.972047 (E_RNA) where: Base-Base interactions energy: -801.855 where: short stacking energy: -363.274 Base-Backbone interact. energy: -0.733 local terms energy: -387.384329 where: bonds (distance) C4'-P energy: -72.146 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -84.038 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -109.832 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1177.474657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.474657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.085634 (E_RNA) where: Base-Base interactions energy: -801.807 where: short stacking energy: -359.156 Base-Backbone interact. energy: -0.182 local terms energy: -380.096939 where: bonds (distance) C4'-P energy: -70.323 bonds (distance) P-C4' energy: -71.665 flat angles C4'-P-C4' energy: -77.516 flat angles P-C4'-P energy: -57.381 tors. eta vs tors. theta energy: -103.212 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1143.993169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.993169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.652721 (E_RNA) where: Base-Base interactions energy: -775.838 where: short stacking energy: -329.807 Base-Backbone interact. energy: -0.040 local terms energy: -373.774958 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -74.083 flat angles C4'-P-C4' energy: -75.535 flat angles P-C4'-P energy: -56.959 tors. eta vs tors. theta energy: -104.224 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1077.473737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.473737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.893827 (E_RNA) where: Base-Base interactions energy: -750.791 where: short stacking energy: -321.784 Base-Backbone interact. energy: 1.079 local terms energy: -333.181410 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -77.086 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1038.763363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.763363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.128908 (E_RNA) where: Base-Base interactions energy: -699.152 where: short stacking energy: -310.028 Base-Backbone interact. energy: -1.892 local terms energy: -343.085434 where: bonds (distance) C4'-P energy: -61.199 bonds (distance) P-C4' energy: -64.440 flat angles C4'-P-C4' energy: -75.941 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -89.415 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1069.183025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.183025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.744454 (E_RNA) where: Base-Base interactions energy: -736.196 where: short stacking energy: -316.304 Base-Backbone interact. energy: 0.515 local terms energy: -338.063171 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -73.846 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -96.763 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -950.580981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.580981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.734643 (E_RNA) where: Base-Base interactions energy: -661.984 where: short stacking energy: -273.060 Base-Backbone interact. energy: 0.617 local terms energy: -297.367415 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -78.296 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -928.088509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.088509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.487213 (E_RNA) where: Base-Base interactions energy: -634.230 where: short stacking energy: -254.246 Base-Backbone interact. energy: 0.719 local terms energy: -305.975723 where: bonds (distance) C4'-P energy: -65.179 bonds (distance) P-C4' energy: -65.407 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -83.482 Dist. restrs. and SS energy: 11.399 (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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -775.066313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.066313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.442135 (E_RNA) where: Base-Base interactions energy: -521.527 where: short stacking energy: -211.875 Base-Backbone interact. energy: 0.834 local terms energy: -278.749724 where: bonds (distance) C4'-P energy: -72.174 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 24.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1263.038624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.038624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.818716 (E_RNA) where: Base-Base interactions energy: -854.058 where: short stacking energy: -389.090 Base-Backbone interact. energy: -1.237 local terms energy: -409.523856 where: bonds (distance) C4'-P energy: -71.547 bonds (distance) P-C4' energy: -73.184 flat angles C4'-P-C4' energy: -88.150 flat angles P-C4'-P energy: -62.860 tors. eta vs tors. theta energy: -113.783 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1195.187001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.187001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.164831 (E_RNA) where: Base-Base interactions energy: -797.158 where: short stacking energy: -360.235 Base-Backbone interact. energy: 0.976 local terms energy: -405.982662 where: bonds (distance) C4'-P energy: -67.397 bonds (distance) P-C4' energy: -77.487 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -66.042 tors. eta vs tors. theta energy: -115.332 Dist. restrs. and SS energy: 6.978 (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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1170.594591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.594591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.303977 (E_RNA) where: Base-Base interactions energy: -783.293 where: short stacking energy: -347.012 Base-Backbone interact. energy: -0.868 local terms energy: -391.143636 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -77.536 flat angles P-C4'-P energy: -63.331 tors. eta vs tors. theta energy: -105.183 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1147.797140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.797140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.979781 (E_RNA) where: Base-Base interactions energy: -771.829 where: short stacking energy: -363.100 Base-Backbone interact. energy: -1.294 local terms energy: -380.856900 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -70.632 flat angles C4'-P-C4' energy: -79.434 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -114.687 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1077.576215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.576215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.599443 (E_RNA) where: Base-Base interactions energy: -742.435 where: short stacking energy: -314.273 Base-Backbone interact. energy: 0.415 local terms energy: -342.579258 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -67.344 flat angles C4'-P-C4' energy: -79.065 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -88.368 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1038.467787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.467787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.568099 (E_RNA) where: Base-Base interactions energy: -702.992 where: short stacking energy: -298.172 Base-Backbone interact. energy: 0.095 local terms energy: -342.671386 where: bonds (distance) C4'-P energy: -79.182 bonds (distance) P-C4' energy: -64.040 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -81.033 Dist. restrs. and SS energy: 7.100 (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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1072.623877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.623877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.225006 (E_RNA) where: Base-Base interactions energy: -746.798 where: short stacking energy: -324.590 Base-Backbone interact. energy: 0.794 local terms energy: -331.220998 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -101.395 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -941.231890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.231890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.418967 (E_RNA) where: Base-Base interactions energy: -640.365 where: short stacking energy: -284.487 Base-Backbone interact. energy: 0.891 local terms energy: -312.944406 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -63.373 flat angles C4'-P-C4' energy: -69.174 flat angles P-C4'-P energy: -48.821 tors. eta vs tors. theta energy: -74.460 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -935.414909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.414909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.322409 (E_RNA) where: Base-Base interactions energy: -636.083 where: short stacking energy: -252.674 Base-Backbone interact. energy: 0.596 local terms energy: -308.835475 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -75.688 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -771.716971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.716971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.950891 (E_RNA) where: Base-Base interactions energy: -510.450 where: short stacking energy: -220.113 Base-Backbone interact. energy: 0.202 local terms energy: -281.703650 where: bonds (distance) C4'-P energy: -61.288 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -71.216 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 20.234 (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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1263.421701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.421701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.371736 (E_RNA) where: Base-Base interactions energy: -861.965 where: short stacking energy: -386.858 Base-Backbone interact. energy: -0.594 local terms energy: -402.812624 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -87.413 flat angles C4'-P-C4' energy: -88.883 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -116.067 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1182.463360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.463360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.228146 (E_RNA) where: Base-Base interactions energy: -789.918 where: short stacking energy: -357.914 Base-Backbone interact. energy: -2.238 local terms energy: -393.072482 where: bonds (distance) C4'-P energy: -75.180 bonds (distance) P-C4' energy: -72.264 flat angles C4'-P-C4' energy: -81.398 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -105.558 Dist. restrs. and SS energy: 2.765 (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: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1161.090677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.090677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.862487 (E_RNA) where: Base-Base interactions energy: -790.868 where: short stacking energy: -338.495 Base-Backbone interact. energy: -0.660 local terms energy: -377.335228 where: bonds (distance) C4'-P energy: -74.581 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -81.479 flat angles P-C4'-P energy: -50.327 tors. eta vs tors. theta energy: -101.679 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1164.122084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.122084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.687813 (E_RNA) where: Base-Base interactions energy: -823.227 where: short stacking energy: -353.482 Base-Backbone interact. energy: 1.215 local terms energy: -344.676038 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -85.563 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -94.851 Dist. restrs. and SS energy: 2.566 (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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1054.520842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.520842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.463445 (E_RNA) where: Base-Base interactions energy: -735.764 where: short stacking energy: -312.765 Base-Backbone interact. energy: -0.002 local terms energy: -325.696906 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -91.695 Dist. restrs. and SS energy: 6.943 (S_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: 55 Temperature: 1.150000 Total energy: -1102.978072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.978072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.628077 (E_RNA) where: Base-Base interactions energy: -760.025 where: short stacking energy: -331.142 Base-Backbone interact. energy: -0.780 local terms energy: -352.822623 where: bonds (distance) C4'-P energy: -64.327 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -90.295 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1019.152383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.152383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.423053 (E_RNA) where: Base-Base interactions energy: -696.625 where: short stacking energy: -316.283 Base-Backbone interact. energy: -1.353 local terms energy: -331.445546 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -73.871 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -89.947 Dist. restrs. and SS energy: 10.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -984.453016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.453016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.353353 (E_RNA) where: Base-Base interactions energy: -674.090 where: short stacking energy: -298.484 Base-Backbone interact. energy: -2.147 local terms energy: -317.116796 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -66.595 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -79.385 Dist. restrs. and SS energy: 8.900 (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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -879.904431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.904431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.773960 (E_RNA) where: Base-Base interactions energy: -604.705 where: short stacking energy: -250.773 Base-Backbone interact. energy: -2.463 local terms energy: -284.605984 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -65.878 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -66.759 Dist. restrs. and SS energy: 11.870 (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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -780.269406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.269406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.533630 (E_RNA) where: Base-Base interactions energy: -550.996 where: short stacking energy: -234.947 Base-Backbone interact. energy: 4.136 local terms energy: -257.673093 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 24.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1242.884588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.884588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.388741 (E_RNA) where: Base-Base interactions energy: -848.668 where: short stacking energy: -359.708 Base-Backbone interact. energy: -1.473 local terms energy: -397.248188 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -82.682 flat angles C4'-P-C4' energy: -75.948 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -108.087 Dist. restrs. and SS energy: 4.504 (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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1184.950991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.950991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.894302 (E_RNA) where: Base-Base interactions energy: -793.692 where: short stacking energy: -353.884 Base-Backbone interact. energy: 1.274 local terms energy: -397.476568 where: bonds (distance) C4'-P energy: -67.162 bonds (distance) P-C4' energy: -76.334 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -67.068 tors. eta vs tors. theta energy: -108.873 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1177.549862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.549862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.912168 (E_RNA) where: Base-Base interactions energy: -808.472 where: short stacking energy: -329.186 Base-Backbone interact. energy: -0.215 local terms energy: -374.225739 where: bonds (distance) C4'-P energy: -78.504 bonds (distance) P-C4' energy: -71.013 flat angles C4'-P-C4' energy: -77.774 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -103.757 Dist. restrs. and SS energy: 5.362 (S_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: 56 Temperature: 1.050000 Total energy: -1143.136022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.136022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.011883 (E_RNA) where: Base-Base interactions energy: -777.934 where: short stacking energy: -342.598 Base-Backbone interact. energy: -0.436 local terms energy: -369.641858 where: bonds (distance) C4'-P energy: -66.670 bonds (distance) P-C4' energy: -73.536 flat angles C4'-P-C4' energy: -83.735 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -94.196 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1121.450199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.450199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.544745 (E_RNA) where: Base-Base interactions energy: -773.255 where: short stacking energy: -336.797 Base-Backbone interact. energy: -1.234 local terms energy: -349.055921 where: bonds (distance) C4'-P energy: -70.866 bonds (distance) P-C4' energy: -62.675 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -97.601 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1055.667278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.667278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.055350 (E_RNA) where: Base-Base interactions energy: -742.215 where: short stacking energy: -311.065 Base-Backbone interact. energy: 0.834 local terms energy: -318.674068 where: bonds (distance) C4'-P energy: -66.368 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -75.947 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -80.673 Dist. restrs. and SS energy: 4.388 (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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1014.946624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.946624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.069448 (E_RNA) where: Base-Base interactions energy: -689.216 where: short stacking energy: -293.714 Base-Backbone interact. energy: 0.329 local terms energy: -339.182109 where: bonds (distance) C4'-P energy: -70.149 bonds (distance) P-C4' energy: -62.925 flat angles C4'-P-C4' energy: -77.345 flat angles P-C4'-P energy: -50.422 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: 13.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -964.708656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.708656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.680822 (E_RNA) where: Base-Base interactions energy: -660.103 where: short stacking energy: -288.669 Base-Backbone interact. energy: -0.512 local terms energy: -313.065934 where: bonds (distance) C4'-P energy: -68.592 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -89.084 Dist. restrs. and SS energy: 8.972 (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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -891.682187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.682187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.092471 (E_RNA) where: Base-Base interactions energy: -617.829 where: short stacking energy: -261.271 Base-Backbone interact. energy: 0.855 local terms energy: -287.118665 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: 12.410 (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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -798.095723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.095723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.471135 (E_RNA) where: Base-Base interactions energy: -542.623 where: short stacking energy: -237.518 Base-Backbone interact. energy: 0.090 local terms energy: -275.938017 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 20.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1260.590057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.590057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.974711 (E_RNA) where: Base-Base interactions energy: -863.189 where: short stacking energy: -378.625 Base-Backbone interact. energy: 1.724 local terms energy: -401.509665 where: bonds (distance) C4'-P energy: -71.316 bonds (distance) P-C4' energy: -72.193 flat angles C4'-P-C4' energy: -82.303 flat angles P-C4'-P energy: -65.542 tors. eta vs tors. theta energy: -110.155 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1207.148264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.148264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.804021 (E_RNA) where: Base-Base interactions energy: -824.754 where: short stacking energy: -364.809 Base-Backbone interact. energy: -0.139 local terms energy: -385.911972 where: bonds (distance) C4'-P energy: -73.799 bonds (distance) P-C4' energy: -77.780 flat angles C4'-P-C4' energy: -78.474 flat angles P-C4'-P energy: -59.176 tors. eta vs tors. theta energy: -96.683 Dist. restrs. and SS energy: 3.656 (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: 57 Temperature: 1.000000 Total energy: -1132.135839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.135839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.426168 (E_RNA) where: Base-Base interactions energy: -780.468 where: short stacking energy: -333.792 Base-Backbone interact. energy: -1.808 local terms energy: -356.150376 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -73.089 flat angles C4'-P-C4' energy: -81.190 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -94.550 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1116.779060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.779060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.691024 (E_RNA) where: Base-Base interactions energy: -755.812 where: short stacking energy: -328.897 Base-Backbone interact. energy: -1.026 local terms energy: -363.852613 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -73.860 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -55.487 tors. eta vs tors. theta energy: -90.877 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1126.991164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.991164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.041969 (E_RNA) where: Base-Base interactions energy: -794.497 where: short stacking energy: -334.302 Base-Backbone interact. energy: -0.416 local terms energy: -335.128634 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -93.890 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1059.589289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.589289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.009423 (E_RNA) where: Base-Base interactions energy: -731.400 where: short stacking energy: -316.723 Base-Backbone interact. energy: 0.689 local terms energy: -336.298604 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -79.915 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -967.197956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.197956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.981721 (E_RNA) where: Base-Base interactions energy: -662.444 where: short stacking energy: -260.863 Base-Backbone interact. energy: -2.108 local terms energy: -314.429743 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -69.925 Dist. restrs. and SS energy: 11.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -990.687898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.687898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.862705 (E_RNA) where: Base-Base interactions energy: -680.998 where: short stacking energy: -293.442 Base-Backbone interact. energy: -1.575 local terms energy: -316.289042 where: bonds (distance) C4'-P energy: -62.362 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -81.921 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -903.235894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.235894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.475114 (E_RNA) where: Base-Base interactions energy: -596.975 where: short stacking energy: -259.276 Base-Backbone interact. energy: -1.109 local terms energy: -317.391399 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -78.438 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 12.239 (S_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: 57 Temperature: 1.350000 Total energy: -778.032563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.032563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.564528 (E_RNA) where: Base-Base interactions energy: -537.176 where: short stacking energy: -226.536 Base-Backbone interact. energy: 4.150 local terms energy: -265.538358 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -66.024 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: 20.532 (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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1270.109221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.109221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.039718 (E_RNA) where: Base-Base interactions energy: -865.054 where: short stacking energy: -378.389 Base-Backbone interact. energy: -3.110 local terms energy: -403.875946 where: bonds (distance) C4'-P energy: -77.488 bonds (distance) P-C4' energy: -80.399 flat angles C4'-P-C4' energy: -75.834 flat angles P-C4'-P energy: -59.400 tors. eta vs tors. theta energy: -110.755 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1215.612198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.612198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.939648 (E_RNA) where: Base-Base interactions energy: -832.367 where: short stacking energy: -362.992 Base-Backbone interact. energy: -1.144 local terms energy: -385.428897 where: bonds (distance) C4'-P energy: -73.537 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -78.170 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -105.884 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1141.216901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.216901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.399064 (E_RNA) where: Base-Base interactions energy: -793.195 where: short stacking energy: -339.176 Base-Backbone interact. energy: 0.161 local terms energy: -355.364962 where: bonds (distance) C4'-P energy: -67.893 bonds (distance) P-C4' energy: -66.941 flat angles C4'-P-C4' energy: -79.991 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -90.798 Dist. restrs. and SS energy: 7.182 (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: 58 Temperature: 1.050000 Total energy: -1150.307113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.307113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.214330 (E_RNA) where: Base-Base interactions energy: -772.650 where: short stacking energy: -342.688 Base-Backbone interact. energy: -0.310 local terms energy: -381.254254 where: bonds (distance) C4'-P energy: -74.884 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -84.080 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -99.192 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1069.569324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.569324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.912582 (E_RNA) where: Base-Base interactions energy: -736.011 where: short stacking energy: -307.388 Base-Backbone interact. energy: -1.763 local terms energy: -339.138638 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -73.084 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -85.587 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1116.036256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.036256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.616693 (E_RNA) where: Base-Base interactions energy: -750.735 where: short stacking energy: -315.681 Base-Backbone interact. energy: -0.377 local terms energy: -366.504387 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -65.774 flat angles C4'-P-C4' energy: -79.439 flat angles P-C4'-P energy: -58.171 tors. eta vs tors. theta energy: -97.926 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1030.841640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.841640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.073083 (E_RNA) where: Base-Base interactions energy: -688.606 where: short stacking energy: -294.712 Base-Backbone interact. energy: -1.864 local terms energy: -346.603921 where: bonds (distance) C4'-P energy: -62.828 bonds (distance) P-C4' energy: -69.602 flat angles C4'-P-C4' energy: -78.277 flat angles P-C4'-P energy: -50.933 tors. eta vs tors. theta energy: -84.964 Dist. restrs. and SS energy: 6.231 (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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -981.503203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.503203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.505484 (E_RNA) where: Base-Base interactions energy: -689.012 where: short stacking energy: -281.025 Base-Backbone interact. energy: -2.713 local terms energy: -301.781237 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -66.849 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -929.836847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.836847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.347183 (E_RNA) where: Base-Base interactions energy: -638.975 where: short stacking energy: -263.893 Base-Backbone interact. energy: 1.223 local terms energy: -300.595905 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -75.131 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -71.955 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -866.235481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.235481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.677458 (E_RNA) where: Base-Base interactions energy: -570.122 where: short stacking energy: -242.202 Base-Backbone interact. energy: -1.840 local terms energy: -319.716146 where: bonds (distance) C4'-P energy: -74.286 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -70.893 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -71.583 Dist. restrs. and SS energy: 25.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1288.394494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.394494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.020844 (E_RNA) where: Base-Base interactions energy: -875.554 where: short stacking energy: -402.402 Base-Backbone interact. energy: -0.994 local terms energy: -413.473065 where: bonds (distance) C4'-P energy: -71.468 bonds (distance) P-C4' energy: -77.965 flat angles C4'-P-C4' energy: -87.219 flat angles P-C4'-P energy: -59.460 tors. eta vs tors. theta energy: -117.361 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1184.917592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.917592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.699121 (E_RNA) where: Base-Base interactions energy: -819.227 where: short stacking energy: -373.205 Base-Backbone interact. energy: 0.727 local terms energy: -375.199837 where: bonds (distance) C4'-P energy: -67.394 bonds (distance) P-C4' energy: -63.859 flat angles C4'-P-C4' energy: -81.379 flat angles P-C4'-P energy: -55.322 tors. eta vs tors. theta energy: -107.247 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1170.053222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.053222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.308388 (E_RNA) where: Base-Base interactions energy: -821.012 where: short stacking energy: -352.904 Base-Backbone interact. energy: -1.238 local terms energy: -351.058168 where: bonds (distance) C4'-P energy: -69.268 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -89.918 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1157.297056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.297056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.035009 (E_RNA) where: Base-Base interactions energy: -796.065 where: short stacking energy: -347.869 Base-Backbone interact. energy: -0.650 local terms energy: -372.319835 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -67.548 flat angles C4'-P-C4' energy: -83.559 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -107.128 Dist. restrs. and SS energy: 11.738 (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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1047.696052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.696052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.454460 (E_RNA) where: Base-Base interactions energy: -736.249 where: short stacking energy: -307.378 Base-Backbone interact. energy: -1.833 local terms energy: -324.372680 where: bonds (distance) C4'-P energy: -65.347 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -75.678 Dist. restrs. and SS energy: 14.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1107.900501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.900501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.443039 (E_RNA) where: Base-Base interactions energy: -767.031 where: short stacking energy: -334.411 Base-Backbone interact. energy: 0.507 local terms energy: -344.918701 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -96.039 Dist. restrs. and SS energy: 3.543 (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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1045.239098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.239098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.590361 (E_RNA) where: Base-Base interactions energy: -717.473 where: short stacking energy: -314.010 Base-Backbone interact. energy: -0.435 local terms energy: -334.681541 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -79.076 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -89.188 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -951.081465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.081465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.774518 (E_RNA) where: Base-Base interactions energy: -659.950 where: short stacking energy: -276.906 Base-Backbone interact. energy: -0.706 local terms energy: -303.119022 where: bonds (distance) C4'-P energy: -64.801 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: 12.693 (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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -892.030605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.030605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.839347 (E_RNA) where: Base-Base interactions energy: -590.612 where: short stacking energy: -232.738 Base-Backbone interact. energy: -1.248 local terms energy: -309.979395 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -69.855 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -886.681535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.681535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.209675 (E_RNA) where: Base-Base interactions energy: -574.425 where: short stacking energy: -235.868 Base-Backbone interact. energy: -0.978 local terms energy: -325.806328 where: bonds (distance) C4'-P energy: -76.410 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: 14.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1282.255194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.255194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.715427 (E_RNA) where: Base-Base interactions energy: -863.896 where: short stacking energy: -386.456 Base-Backbone interact. energy: 0.261 local terms energy: -421.080714 where: bonds (distance) C4'-P energy: -78.675 bonds (distance) P-C4' energy: -78.239 flat angles C4'-P-C4' energy: -85.917 flat angles P-C4'-P energy: -56.399 tors. eta vs tors. theta energy: -121.851 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1192.622324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.622324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.367334 (E_RNA) where: Base-Base interactions energy: -802.299 where: short stacking energy: -364.369 Base-Backbone interact. energy: -0.890 local terms energy: -397.177866 where: bonds (distance) C4'-P energy: -81.083 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -80.533 flat angles P-C4'-P energy: -64.516 tors. eta vs tors. theta energy: -106.673 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1171.182826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.182826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.672423 (E_RNA) where: Base-Base interactions energy: -806.290 where: short stacking energy: -363.396 Base-Backbone interact. energy: 4.647 local terms energy: -375.029705 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -69.280 flat angles C4'-P-C4' energy: -83.999 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -99.802 Dist. restrs. and SS energy: 5.490 (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: 60 Temperature: 1.050000 Total energy: -1145.096155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.096155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.156414 (E_RNA) where: Base-Base interactions energy: -787.139 where: short stacking energy: -344.042 Base-Backbone interact. energy: -0.373 local terms energy: -362.644327 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -67.004 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -59.134 tors. eta vs tors. theta energy: -101.402 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1126.797336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.797336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.249293 (E_RNA) where: Base-Base interactions energy: -765.174 where: short stacking energy: -318.874 Base-Backbone interact. energy: -0.472 local terms energy: -363.603340 where: bonds (distance) C4'-P energy: -63.896 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -48.929 tors. eta vs tors. theta energy: -109.710 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1027.675333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.675333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.453280 (E_RNA) where: Base-Base interactions energy: -709.734 where: short stacking energy: -304.407 Base-Backbone interact. energy: -0.563 local terms energy: -329.156251 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -50.797 tors. eta vs tors. theta energy: -81.511 Dist. restrs. and SS energy: 11.778 (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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1021.218523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.218523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.178867 (E_RNA) where: Base-Base interactions energy: -686.120 where: short stacking energy: -292.253 Base-Backbone interact. energy: -0.536 local terms energy: -346.523047 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -73.756 flat angles C4'-P-C4' energy: -76.193 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -88.799 Dist. restrs. and SS energy: 11.960 (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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -959.942442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.942442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.824962 (E_RNA) where: Base-Base interactions energy: -670.163 where: short stacking energy: -287.953 Base-Backbone interact. energy: -0.771 local terms energy: -300.890455 where: bonds (distance) C4'-P energy: -60.629 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -63.547 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -76.066 Dist. restrs. and SS energy: 11.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -921.068218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.068218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.710501 (E_RNA) where: Base-Base interactions energy: -642.373 where: short stacking energy: -264.882 Base-Backbone interact. energy: -1.466 local terms energy: -285.872086 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -73.761 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 8.642 (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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -810.656551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.656551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.621800 (E_RNA) where: Base-Base interactions energy: -555.350 where: short stacking energy: -211.758 Base-Backbone interact. energy: 0.746 local terms energy: -270.017512 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -60.550 Dist. restrs. and SS energy: 13.965 (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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1290.514977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.514977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.019613 (E_RNA) where: Base-Base interactions energy: -888.501 where: short stacking energy: -401.511 Base-Backbone interact. energy: -0.691 local terms energy: -403.828351 where: bonds (distance) C4'-P energy: -69.070 bonds (distance) P-C4' energy: -68.337 flat angles C4'-P-C4' energy: -85.028 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -120.481 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1208.783074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.783074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.256223 (E_RNA) where: Base-Base interactions energy: -826.462 where: short stacking energy: -364.642 Base-Backbone interact. energy: -2.625 local terms energy: -385.168506 where: bonds (distance) C4'-P energy: -73.868 bonds (distance) P-C4' energy: -72.650 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -105.863 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1160.995919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.995919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.878547 (E_RNA) where: Base-Base interactions energy: -792.499 where: short stacking energy: -345.579 Base-Backbone interact. energy: -0.076 local terms energy: -374.304260 where: bonds (distance) C4'-P energy: -70.618 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -80.935 flat angles P-C4'-P energy: -52.760 tors. eta vs tors. theta energy: -99.670 Dist. restrs. and SS energy: 5.883 (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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1179.941337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.941337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.459760 (E_RNA) where: Base-Base interactions energy: -807.297 where: short stacking energy: -364.055 Base-Backbone interact. energy: 0.905 local terms energy: -375.067966 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -71.778 flat angles C4'-P-C4' energy: -82.587 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -104.394 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1125.616875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.616875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.678532 (E_RNA) where: Base-Base interactions energy: -760.081 where: short stacking energy: -333.498 Base-Backbone interact. energy: -3.969 local terms energy: -370.629271 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -75.166 flat angles C4'-P-C4' energy: -83.168 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -96.139 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1030.940090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.940090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.473016 (E_RNA) where: Base-Base interactions energy: -698.661 where: short stacking energy: -282.438 Base-Backbone interact. energy: 0.875 local terms energy: -341.686600 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -72.235 flat angles C4'-P-C4' energy: -74.653 flat angles P-C4'-P energy: -54.028 tors. eta vs tors. theta energy: -85.225 Dist. restrs. and SS energy: 8.533 (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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1005.075239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.075239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.222280 (E_RNA) where: Base-Base interactions energy: -685.086 where: short stacking energy: -293.300 Base-Backbone interact. energy: -1.164 local terms energy: -329.972026 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -69.312 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -92.468 Dist. restrs. and SS energy: 11.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -970.889296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.889296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.427486 (E_RNA) where: Base-Base interactions energy: -665.105 where: short stacking energy: -292.678 Base-Backbone interact. energy: -1.860 local terms energy: -310.461823 where: bonds (distance) C4'-P energy: -64.415 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -69.919 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -892.136995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.136995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.690869 (E_RNA) where: Base-Base interactions energy: -631.586 where: short stacking energy: -262.641 Base-Backbone interact. energy: 1.842 local terms energy: -279.947073 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -63.767 Dist. restrs. and SS energy: 17.554 (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: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -840.496152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.496152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.687299 (E_RNA) where: Base-Base interactions energy: -586.522 where: short stacking energy: -247.579 Base-Backbone interact. energy: -2.177 local terms energy: -269.988074 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 18.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1288.532442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.532442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.432058 (E_RNA) where: Base-Base interactions energy: -872.337 where: short stacking energy: -394.674 Base-Backbone interact. energy: -2.840 local terms energy: -415.255314 where: bonds (distance) C4'-P energy: -72.508 bonds (distance) P-C4' energy: -81.436 flat angles C4'-P-C4' energy: -80.688 flat angles P-C4'-P energy: -58.437 tors. eta vs tors. theta energy: -122.187 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1197.559986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.559986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.103761 (E_RNA) where: Base-Base interactions energy: -810.990 where: short stacking energy: -370.261 Base-Backbone interact. energy: -0.350 local terms energy: -389.763057 where: bonds (distance) C4'-P energy: -68.790 bonds (distance) P-C4' energy: -68.132 flat angles C4'-P-C4' energy: -83.231 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -114.120 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1208.718012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.718012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.097551 (E_RNA) where: Base-Base interactions energy: -840.788 where: short stacking energy: -381.187 Base-Backbone interact. energy: -0.501 local terms energy: -369.808710 where: bonds (distance) C4'-P energy: -66.153 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -83.008 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -110.856 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1164.026759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.026759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.721971 (E_RNA) where: Base-Base interactions energy: -804.871 where: short stacking energy: -346.502 Base-Backbone interact. energy: 0.126 local terms energy: -363.977791 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -73.973 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -96.142 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1132.231744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.231744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.952381 (E_RNA) where: Base-Base interactions energy: -763.803 where: short stacking energy: -349.541 Base-Backbone interact. energy: -0.967 local terms energy: -372.182858 where: bonds (distance) C4'-P energy: -74.505 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -104.491 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1031.860297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.860297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.273729 (E_RNA) where: Base-Base interactions energy: -717.370 where: short stacking energy: -311.834 Base-Backbone interact. energy: 0.403 local terms energy: -326.306537 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -87.062 Dist. restrs. and SS energy: 11.413 (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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -959.563909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.563909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.209880 (E_RNA) where: Base-Base interactions energy: -645.660 where: short stacking energy: -270.305 Base-Backbone interact. energy: -0.575 local terms energy: -327.974980 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: 14.646 (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: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -978.761411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.761411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.172044 (E_RNA) where: Base-Base interactions energy: -668.322 where: short stacking energy: -287.921 Base-Backbone interact. energy: 0.307 local terms energy: -317.156414 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -86.145 Dist. restrs. and SS energy: 6.411 (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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -889.808948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.808948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.874034 (E_RNA) where: Base-Base interactions energy: -633.894 where: short stacking energy: -292.728 Base-Backbone interact. energy: 6.736 local terms energy: -277.715290 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 15.065 (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: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -857.268776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.268776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.294034 (E_RNA) where: Base-Base interactions energy: -593.484 where: short stacking energy: -251.918 Base-Backbone interact. energy: -1.162 local terms energy: -272.648563 where: bonds (distance) C4'-P energy: -66.669 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1271.806050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.806050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.366063 (E_RNA) where: Base-Base interactions energy: -861.160 where: short stacking energy: -391.384 Base-Backbone interact. energy: -0.901 local terms energy: -412.305109 where: bonds (distance) C4'-P energy: -69.724 bonds (distance) P-C4' energy: -75.418 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -122.986 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1248.670198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.670198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.116030 (E_RNA) where: Base-Base interactions energy: -842.059 where: short stacking energy: -363.546 Base-Backbone interact. energy: 0.648 local terms energy: -409.704721 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -74.547 flat angles C4'-P-C4' energy: -86.809 flat angles P-C4'-P energy: -62.192 tors. eta vs tors. theta energy: -112.208 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1188.970350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.970350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.945971 (E_RNA) where: Base-Base interactions energy: -793.172 where: short stacking energy: -353.577 Base-Backbone interact. energy: -1.518 local terms energy: -398.255697 where: bonds (distance) C4'-P energy: -71.841 bonds (distance) P-C4' energy: -76.660 flat angles C4'-P-C4' energy: -88.309 flat angles P-C4'-P energy: -52.623 tors. eta vs tors. theta energy: -108.823 Dist. restrs. and SS energy: 3.976 (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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1138.952745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.952745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.026833 (E_RNA) where: Base-Base interactions energy: -778.425 where: short stacking energy: -344.163 Base-Backbone interact. energy: -0.796 local terms energy: -364.806346 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -67.325 flat angles C4'-P-C4' energy: -73.649 flat angles P-C4'-P energy: -50.078 tors. eta vs tors. theta energy: -104.562 Dist. restrs. and SS energy: 5.074 (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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1103.483466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.483466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.706586 (E_RNA) where: Base-Base interactions energy: -771.962 where: short stacking energy: -320.484 Base-Backbone interact. energy: 2.595 local terms energy: -339.339524 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -71.480 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -98.175 Dist. restrs. and SS energy: 5.223 (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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1044.116945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.116945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.250117 (E_RNA) where: Base-Base interactions energy: -714.591 where: short stacking energy: -300.823 Base-Backbone interact. energy: -1.407 local terms energy: -337.252552 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -73.432 flat angles P-C4'-P energy: -60.759 tors. eta vs tors. theta energy: -87.554 Dist. restrs. and SS energy: 9.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -992.812720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.812720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.209301 (E_RNA) where: Base-Base interactions energy: -667.462 where: short stacking energy: -304.427 Base-Backbone interact. energy: -1.156 local terms energy: -335.591896 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -68.405 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -94.132 Dist. restrs. and SS energy: 11.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1006.368344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.368344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.129542 (E_RNA) where: Base-Base interactions energy: -697.802 where: short stacking energy: -307.815 Base-Backbone interact. energy: -0.831 local terms energy: -317.496403 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -85.063 Dist. restrs. and SS energy: 9.761 (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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -887.446532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.446532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.510099 (E_RNA) where: Base-Base interactions energy: -620.976 where: short stacking energy: -244.130 Base-Backbone interact. energy: -0.281 local terms energy: -277.253806 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: 11.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -790.185599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.185599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.884382 (E_RNA) where: Base-Base interactions energy: -534.276 where: short stacking energy: -221.271 Base-Backbone interact. energy: -0.050 local terms energy: -274.558184 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -59.758 Dist. restrs. and SS energy: 18.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1277.038132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.038132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.815996 (E_RNA) where: Base-Base interactions energy: -857.959 where: short stacking energy: -382.696 Base-Backbone interact. energy: -0.372 local terms energy: -422.484636 where: bonds (distance) C4'-P energy: -74.508 bonds (distance) P-C4' energy: -82.613 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -57.774 tors. eta vs tors. theta energy: -120.422 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1224.411595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.411595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.713678 (E_RNA) where: Base-Base interactions energy: -825.357 where: short stacking energy: -359.548 Base-Backbone interact. energy: -0.694 local terms energy: -400.663244 where: bonds (distance) C4'-P energy: -70.146 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -91.290 flat angles P-C4'-P energy: -69.220 tors. eta vs tors. theta energy: -105.686 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1190.872575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.872575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.669725 (E_RNA) where: Base-Base interactions energy: -792.523 where: short stacking energy: -341.391 Base-Backbone interact. energy: -1.893 local terms energy: -401.253590 where: bonds (distance) C4'-P energy: -71.997 bonds (distance) P-C4' energy: -77.051 flat angles C4'-P-C4' energy: -81.488 flat angles P-C4'-P energy: -64.671 tors. eta vs tors. theta energy: -106.046 Dist. restrs. and SS energy: 4.797 (S_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: 64 Temperature: 1.050000 Total energy: -1150.515520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.515520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.953826 (E_RNA) where: Base-Base interactions energy: -786.212 where: short stacking energy: -340.901 Base-Backbone interact. energy: -0.984 local terms energy: -366.757973 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -75.971 flat angles C4'-P-C4' energy: -80.671 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -98.137 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1138.764817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.764817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.836625 (E_RNA) where: Base-Base interactions energy: -772.681 where: short stacking energy: -335.040 Base-Backbone interact. energy: -1.626 local terms energy: -368.529091 where: bonds (distance) C4'-P energy: -71.615 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -77.602 flat angles P-C4'-P energy: -56.174 tors. eta vs tors. theta energy: -94.312 Dist. restrs. and SS energy: 4.072 (S_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: 64 Temperature: 1.150000 Total energy: -1026.788235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.788235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.326396 (E_RNA) where: Base-Base interactions energy: -708.351 where: short stacking energy: -306.791 Base-Backbone interact. energy: -0.218 local terms energy: -327.757368 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -85.165 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -999.278874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.278874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.880539 (E_RNA) where: Base-Base interactions energy: -686.867 where: short stacking energy: -303.132 Base-Backbone interact. energy: -1.882 local terms energy: -316.131650 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -81.710 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -961.138898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.138898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.078902 (E_RNA) where: Base-Base interactions energy: -678.766 where: short stacking energy: -278.889 Base-Backbone interact. energy: -0.745 local terms energy: -290.567953 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -81.159 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -890.273882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.273882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.992665 (E_RNA) where: Base-Base interactions energy: -620.145 where: short stacking energy: -222.907 Base-Backbone interact. energy: 7.240 local terms energy: -285.087860 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -79.691 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -69.635 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -845.514444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.514444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.132074 (E_RNA) where: Base-Base interactions energy: -589.942 where: short stacking energy: -250.037 Base-Backbone interact. energy: 2.389 local terms energy: -275.579317 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -67.830 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: 17.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1269.641903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.641903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.672792 (E_RNA) where: Base-Base interactions energy: -863.759 where: short stacking energy: -389.384 Base-Backbone interact. energy: -2.596 local terms energy: -405.317689 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -74.662 flat angles C4'-P-C4' energy: -86.090 flat angles P-C4'-P energy: -63.572 tors. eta vs tors. theta energy: -113.219 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1243.870842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.870842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.910882 (E_RNA) where: Base-Base interactions energy: -834.209 where: short stacking energy: -368.152 Base-Backbone interact. energy: -1.982 local terms energy: -410.719650 where: bonds (distance) C4'-P energy: -70.967 bonds (distance) P-C4' energy: -76.176 flat angles C4'-P-C4' energy: -87.878 flat angles P-C4'-P energy: -64.166 tors. eta vs tors. theta energy: -111.533 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1194.573578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.573578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.791027 (E_RNA) where: Base-Base interactions energy: -821.493 where: short stacking energy: -363.685 Base-Backbone interact. energy: -0.285 local terms energy: -376.013317 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -70.928 flat angles C4'-P-C4' energy: -73.959 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -115.014 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1150.017780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.017780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.397521 (E_RNA) where: Base-Base interactions energy: -797.610 where: short stacking energy: -349.448 Base-Backbone interact. energy: 0.833 local terms energy: -359.621178 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -72.998 flat angles C4'-P-C4' energy: -72.864 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -100.178 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1151.200078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.200078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.223839 (E_RNA) where: Base-Base interactions energy: -783.134 where: short stacking energy: -356.971 Base-Backbone interact. energy: -1.023 local terms energy: -372.066893 where: bonds (distance) C4'-P energy: -69.400 bonds (distance) P-C4' energy: -74.092 flat angles C4'-P-C4' energy: -80.548 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -108.788 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1063.707621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.707621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.778263 (E_RNA) where: Base-Base interactions energy: -722.989 where: short stacking energy: -327.912 Base-Backbone interact. energy: 0.434 local terms energy: -351.223589 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -65.852 flat angles C4'-P-C4' energy: -72.918 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -92.982 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1032.373123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.373123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.976148 (E_RNA) where: Base-Base interactions energy: -705.286 where: short stacking energy: -314.937 Base-Backbone interact. energy: -1.685 local terms energy: -334.004879 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -91.364 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -971.144647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.144647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.080580 (E_RNA) where: Base-Base interactions energy: -678.975 where: short stacking energy: -296.468 Base-Backbone interact. energy: 3.677 local terms energy: -308.782584 where: bonds (distance) C4'-P energy: -62.992 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -66.872 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -87.676 Dist. restrs. and SS energy: 12.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -915.922389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.922389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.331175 (E_RNA) where: Base-Base interactions energy: -631.887 where: short stacking energy: -245.329 Base-Backbone interact. energy: -1.477 local terms energy: -295.967187 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -75.489 Dist. restrs. and SS energy: 13.409 (S_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: 65 Temperature: 1.350000 Total energy: -856.535316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.535316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.122275 (E_RNA) where: Base-Base interactions energy: -577.753 where: short stacking energy: -248.278 Base-Backbone interact. energy: -0.786 local terms energy: -299.583390 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -77.539 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -66.352 Dist. restrs. and SS energy: 21.587 (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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1285.805670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.805670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.789748 (E_RNA) where: Base-Base interactions energy: -877.323 where: short stacking energy: -409.930 Base-Backbone interact. energy: 0.987 local terms energy: -412.453912 where: bonds (distance) C4'-P energy: -76.539 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -85.801 flat angles P-C4'-P energy: -57.423 tors. eta vs tors. theta energy: -121.986 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1258.633160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.633160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.836130 (E_RNA) where: Base-Base interactions energy: -848.675 where: short stacking energy: -393.455 Base-Backbone interact. energy: -0.674 local terms energy: -411.487207 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -75.870 flat angles C4'-P-C4' energy: -83.515 flat angles P-C4'-P energy: -54.723 tors. eta vs tors. theta energy: -124.596 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1173.778968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.778968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.794065 (E_RNA) where: Base-Base interactions energy: -820.651 where: short stacking energy: -365.845 Base-Backbone interact. energy: -0.303 local terms energy: -358.839126 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -69.540 flat angles C4'-P-C4' energy: -76.263 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -108.530 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1183.037988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.037988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.705888 (E_RNA) where: Base-Base interactions energy: -814.584 where: short stacking energy: -364.637 Base-Backbone interact. energy: -0.025 local terms energy: -370.096593 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -65.360 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -54.110 tors. eta vs tors. theta energy: -113.077 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1127.418832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.418832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.378393 (E_RNA) where: Base-Base interactions energy: -761.852 where: short stacking energy: -325.426 Base-Backbone interact. energy: 1.985 local terms energy: -370.511119 where: bonds (distance) C4'-P energy: -69.117 bonds (distance) P-C4' energy: -73.393 flat angles C4'-P-C4' energy: -78.565 flat angles P-C4'-P energy: -46.038 tors. eta vs tors. theta energy: -103.398 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1049.827904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.827904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.638790 (E_RNA) where: Base-Base interactions energy: -739.936 where: short stacking energy: -319.103 Base-Backbone interact. energy: 0.024 local terms energy: -317.727028 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -75.857 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -93.686 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1047.390596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.390596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.605087 (E_RNA) where: Base-Base interactions energy: -711.390 where: short stacking energy: -319.480 Base-Backbone interact. energy: -0.966 local terms energy: -341.249646 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -83.519 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -95.857 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -955.723793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.723793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.773803 (E_RNA) where: Base-Base interactions energy: -665.929 where: short stacking energy: -269.853 Base-Backbone interact. energy: -1.167 local terms energy: -293.677097 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -70.243 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 5.050 (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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -916.075614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.075614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.215143 (E_RNA) where: Base-Base interactions energy: -622.558 where: short stacking energy: -251.151 Base-Backbone interact. energy: 0.753 local terms energy: -302.409955 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -913.980912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.980912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.134508 (E_RNA) where: Base-Base interactions energy: -622.267 where: short stacking energy: -254.110 Base-Backbone interact. energy: -1.123 local terms energy: -303.744265 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -69.831 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: 13.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1287.468982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.468982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.056005 (E_RNA) where: Base-Base interactions energy: -890.542 where: short stacking energy: -401.427 Base-Backbone interact. energy: -0.885 local terms energy: -398.629096 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -76.709 flat angles C4'-P-C4' energy: -85.005 flat angles P-C4'-P energy: -59.435 tors. eta vs tors. theta energy: -118.884 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1251.531845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.531845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.597743 (E_RNA) where: Base-Base interactions energy: -853.235 where: short stacking energy: -378.281 Base-Backbone interact. energy: 0.401 local terms energy: -401.763652 where: bonds (distance) C4'-P energy: -66.315 bonds (distance) P-C4' energy: -73.585 flat angles C4'-P-C4' energy: -83.450 flat angles P-C4'-P energy: -60.114 tors. eta vs tors. theta energy: -118.300 Dist. restrs. and SS energy: 3.066 (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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1181.179983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.179983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.228651 (E_RNA) where: Base-Base interactions energy: -791.523 where: short stacking energy: -356.629 Base-Backbone interact. energy: -0.159 local terms energy: -392.546873 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -81.707 flat angles P-C4'-P energy: -62.348 tors. eta vs tors. theta energy: -110.444 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1157.982969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.982969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.193683 (E_RNA) where: Base-Base interactions energy: -782.122 where: short stacking energy: -332.115 Base-Backbone interact. energy: -0.385 local terms energy: -378.686452 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -69.274 flat angles C4'-P-C4' energy: -85.686 flat angles P-C4'-P energy: -58.476 tors. eta vs tors. theta energy: -97.852 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1140.529160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.529160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.639957 (E_RNA) where: Base-Base interactions energy: -786.535 where: short stacking energy: -334.147 Base-Backbone interact. energy: -0.854 local terms energy: -356.251132 where: bonds (distance) C4'-P energy: -73.379 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -80.489 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1063.740307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.740307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.604676 (E_RNA) where: Base-Base interactions energy: -734.170 where: short stacking energy: -332.094 Base-Backbone interact. energy: -3.093 local terms energy: -334.342491 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -94.669 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1002.533497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.533497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.729914 (E_RNA) where: Base-Base interactions energy: -706.080 where: short stacking energy: -302.053 Base-Backbone interact. energy: 0.275 local terms energy: -309.924723 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -69.618 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -82.572 Dist. restrs. and SS energy: 13.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -962.947634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.947634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.219877 (E_RNA) where: Base-Base interactions energy: -649.823 where: short stacking energy: -275.378 Base-Backbone interact. energy: -1.463 local terms energy: -326.933856 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -68.027 flat angles C4'-P-C4' energy: -68.190 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -84.783 Dist. restrs. and SS energy: 15.272 (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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -901.525188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.525188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.074196 (E_RNA) where: Base-Base interactions energy: -622.657 where: short stacking energy: -271.772 Base-Backbone interact. energy: -1.001 local terms energy: -287.416149 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -67.679 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 9.549 (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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -843.634647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.634647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.514576 (E_RNA) where: Base-Base interactions energy: -591.629 where: short stacking energy: -252.410 Base-Backbone interact. energy: 1.881 local terms energy: -272.766922 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 18.880 (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: 68 Temperature: 0.900000 Total energy: -1262.793944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.793944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.374780 (E_RNA) where: Base-Base interactions energy: -867.786 where: short stacking energy: -403.619 Base-Backbone interact. energy: -0.272 local terms energy: -396.316745 where: bonds (distance) C4'-P energy: -74.352 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -91.096 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -114.350 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1269.504689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.504689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.921561 (E_RNA) where: Base-Base interactions energy: -861.439 where: short stacking energy: -377.584 Base-Backbone interact. energy: 0.817 local terms energy: -411.299111 where: bonds (distance) C4'-P energy: -73.623 bonds (distance) P-C4' energy: -84.709 flat angles C4'-P-C4' energy: -87.736 flat angles P-C4'-P energy: -50.603 tors. eta vs tors. theta energy: -114.629 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1196.510452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.510452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.847194 (E_RNA) where: Base-Base interactions energy: -816.676 where: short stacking energy: -345.320 Base-Backbone interact. energy: -0.201 local terms energy: -384.969465 where: bonds (distance) C4'-P energy: -71.758 bonds (distance) P-C4' energy: -80.875 flat angles C4'-P-C4' energy: -77.270 flat angles P-C4'-P energy: -57.263 tors. eta vs tors. theta energy: -97.803 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1142.216060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.216060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.256570 (E_RNA) where: Base-Base interactions energy: -785.483 where: short stacking energy: -345.944 Base-Backbone interact. energy: -1.414 local terms energy: -359.360167 where: bonds (distance) C4'-P energy: -70.316 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -79.561 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -104.182 Dist. restrs. and SS energy: 4.041 (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: 68 Temperature: 1.100000 Total energy: -1153.981370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.981370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.939381 (E_RNA) where: Base-Base interactions energy: -803.599 where: short stacking energy: -332.978 Base-Backbone interact. energy: -0.981 local terms energy: -352.359059 where: bonds (distance) C4'-P energy: -64.464 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -72.163 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -106.838 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1054.725942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.725942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.088353 (E_RNA) where: Base-Base interactions energy: -733.157 where: short stacking energy: -310.637 Base-Backbone interact. energy: 0.166 local terms energy: -332.097773 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -64.648 flat angles C4'-P-C4' energy: -72.104 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -92.237 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1011.291480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.291480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.664360 (E_RNA) where: Base-Base interactions energy: -700.279 where: short stacking energy: -269.101 Base-Backbone interact. energy: -2.027 local terms energy: -314.358451 where: bonds (distance) C4'-P energy: -63.322 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -52.315 tors. eta vs tors. theta energy: -75.544 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -987.276272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.276272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.628911 (E_RNA) where: Base-Base interactions energy: -695.864 where: short stacking energy: -279.646 Base-Backbone interact. energy: 4.797 local terms energy: -303.562126 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -68.208 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -76.575 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -880.469563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.469563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.135151 (E_RNA) where: Base-Base interactions energy: -616.648 where: short stacking energy: -261.132 Base-Backbone interact. energy: -2.499 local terms energy: -272.988141 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -71.087 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 11.666 (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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -902.385060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.385060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.964489 (E_RNA) where: Base-Base interactions energy: -623.303 where: short stacking energy: -262.011 Base-Backbone interact. energy: 0.639 local terms energy: -289.300402 where: bonds (distance) C4'-P energy: -64.679 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. 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: -1284.312859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.312859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.288728 (E_RNA) where: Base-Base interactions energy: -861.453 where: short stacking energy: -389.826 Base-Backbone interact. energy: -0.894 local terms energy: -425.942221 where: bonds (distance) C4'-P energy: -80.085 bonds (distance) P-C4' energy: -75.252 flat angles C4'-P-C4' energy: -86.270 flat angles P-C4'-P energy: -65.957 tors. eta vs tors. theta energy: -118.378 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1279.815364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.815364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.753176 (E_RNA) where: Base-Base interactions energy: -863.600 where: short stacking energy: -410.331 Base-Backbone interact. energy: -0.290 local terms energy: -418.862671 where: bonds (distance) C4'-P energy: -79.295 bonds (distance) P-C4' energy: -71.725 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -125.827 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1185.836813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.836813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.400667 (E_RNA) where: Base-Base interactions energy: -814.001 where: short stacking energy: -362.371 Base-Backbone interact. energy: -1.521 local terms energy: -374.878543 where: bonds (distance) C4'-P energy: -80.526 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -79.389 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -96.146 Dist. restrs. and SS energy: 4.564 (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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1185.042423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.042423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.476658 (E_RNA) where: Base-Base interactions energy: -813.037 where: short stacking energy: -360.290 Base-Backbone interact. energy: -1.151 local terms energy: -374.288786 where: bonds (distance) C4'-P energy: -75.031 bonds (distance) P-C4' energy: -69.844 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -104.436 Dist. restrs. and SS energy: 3.434 (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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1116.978538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.978538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.118781 (E_RNA) where: Base-Base interactions energy: -770.028 where: short stacking energy: -335.993 Base-Backbone interact. energy: -1.983 local terms energy: -348.108431 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -70.389 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -93.089 Dist. restrs. and SS energy: 3.140 (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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1081.779536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.779536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.797122 (E_RNA) where: Base-Base interactions energy: -746.714 where: short stacking energy: -320.452 Base-Backbone interact. energy: 0.054 local terms energy: -341.137006 where: bonds (distance) C4'-P energy: -67.850 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -88.813 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -983.048114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.048114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.206243 (E_RNA) where: Base-Base interactions energy: -677.552 where: short stacking energy: -270.766 Base-Backbone interact. energy: -0.630 local terms energy: -311.023755 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -70.937 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1007.934296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.934296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.719256 (E_RNA) where: Base-Base interactions energy: -665.142 where: short stacking energy: -285.446 Base-Backbone interact. energy: -4.230 local terms energy: -347.347122 where: bonds (distance) C4'-P energy: -61.902 bonds (distance) P-C4' energy: -76.782 flat angles C4'-P-C4' energy: -72.597 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -87.541 Dist. restrs. and SS energy: 8.785 (S_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: 69 Temperature: 1.300000 Total energy: -860.153921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.153921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.910955 (E_RNA) where: Base-Base interactions energy: -601.664 where: short stacking energy: -266.746 Base-Backbone interact. energy: -0.037 local terms energy: -274.210292 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: 15.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -841.405111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.405111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.277604 (E_RNA) where: Base-Base interactions energy: -568.714 where: short stacking energy: -235.082 Base-Backbone interact. energy: -1.766 local terms energy: -282.797076 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -65.839 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: 11.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/3utr-ab80cf3c_01 ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1283.237058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.237058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.878993 (E_RNA) where: Base-Base interactions energy: -859.887 where: short stacking energy: -397.846 Base-Backbone interact. energy: -0.665 local terms energy: -424.327214 where: bonds (distance) C4'-P energy: -78.951 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -90.322 flat angles P-C4'-P energy: -63.879 tors. eta vs tors. theta energy: -127.864 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1245.139262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.139262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.712151 (E_RNA) where: Base-Base interactions energy: -847.170 where: short stacking energy: -375.938 Base-Backbone interact. energy: 0.177 local terms energy: -400.718838 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -81.541 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -62.266 tors. eta vs tors. theta energy: -111.292 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1212.511433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.511433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.499503 (E_RNA) where: Base-Base interactions energy: -829.806 where: short stacking energy: -364.844 Base-Backbone interact. energy: -2.670 local terms energy: -382.022751 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -77.327 flat angles C4'-P-C4' energy: -74.957 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -109.581 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1152.668573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.668573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.031789 (E_RNA) where: Base-Base interactions energy: -789.415 where: short stacking energy: -335.185 Base-Backbone interact. energy: 1.374 local terms energy: -367.991460 where: bonds (distance) C4'-P energy: -71.727 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -106.915 Dist. restrs. and SS energy: 3.363 (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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1125.982284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.982284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.610198 (E_RNA) where: Base-Base interactions energy: -770.114 where: short stacking energy: -336.558 Base-Backbone interact. energy: -2.028 local terms energy: -358.468728 where: bonds (distance) C4'-P energy: -73.888 bonds (distance) P-C4' energy: -71.163 flat angles C4'-P-C4' energy: -71.986 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -98.221 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1086.967391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.967391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.186298 (E_RNA) where: Base-Base interactions energy: -748.070 where: short stacking energy: -334.075 Base-Backbone interact. energy: 2.636 local terms energy: -351.751787 where: bonds (distance) C4'-P energy: -74.612 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -78.056 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -87.133 Dist. restrs. and SS energy: 10.219 (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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -994.819302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.819302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.485128 (E_RNA) where: Base-Base interactions energy: -682.975 where: short stacking energy: -287.348 Base-Backbone interact. energy: 1.325 local terms energy: -322.835286 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -86.332 Dist. restrs. and SS energy: 9.666 (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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -954.031843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.031843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.431366 (E_RNA) where: Base-Base interactions energy: -636.508 where: short stacking energy: -271.040 Base-Backbone interact. energy: 0.325 local terms energy: -330.248994 where: bonds (distance) C4'-P energy: -70.074 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -72.834 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -73.230 Dist. restrs. and SS energy: 12.400 (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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -901.030553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.030553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.683372 (E_RNA) where: Base-Base interactions energy: -637.891 where: short stacking energy: -292.321 Base-Backbone interact. energy: -0.517 local terms energy: -281.275808 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: 18.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -815.399044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.399044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.994956 (E_RNA) where: Base-Base interactions energy: -565.995 where: short stacking energy: -246.766 Base-Backbone interact. energy: -1.531 local terms energy: -265.468974 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 17.596 (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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1278.670174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.670174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.628571 (E_RNA) where: Base-Base interactions energy: -855.545 where: short stacking energy: -387.001 Base-Backbone interact. energy: -1.004 local terms energy: -425.079324 where: bonds (distance) C4'-P energy: -80.963 bonds (distance) P-C4' energy: -73.806 flat angles C4'-P-C4' energy: -88.024 flat angles P-C4'-P energy: -57.936 tors. eta vs tors. theta energy: -124.351 Dist. restrs. and SS energy: 2.958 (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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1247.573736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.573736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.472518 (E_RNA) where: Base-Base interactions energy: -863.871 where: short stacking energy: -374.406 Base-Backbone interact. energy: 0.025 local terms energy: -385.626166 where: bonds (distance) C4'-P energy: -63.572 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -82.700 flat angles P-C4'-P energy: -58.139 tors. eta vs tors. theta energy: -112.175 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1197.316038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.316038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.835025 (E_RNA) where: Base-Base interactions energy: -835.652 where: short stacking energy: -363.830 Base-Backbone interact. energy: -0.976 local terms energy: -362.207686 where: bonds (distance) C4'-P energy: -65.625 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -77.123 flat angles P-C4'-P energy: -52.549 tors. eta vs tors. theta energy: -111.440 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1152.187415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.187415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.650437 (E_RNA) where: Base-Base interactions energy: -788.028 where: short stacking energy: -341.043 Base-Backbone interact. energy: -2.369 local terms energy: -366.253423 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -75.639 flat angles C4'-P-C4' energy: -76.870 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -103.765 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1145.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.198257 (E_RNA) where: Base-Base interactions energy: -776.421 where: short stacking energy: -344.663 Base-Backbone interact. energy: 0.317 local terms energy: -371.094813 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -96.041 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1056.840097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.840097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.669904 (E_RNA) where: Base-Base interactions energy: -728.645 where: short stacking energy: -314.792 Base-Backbone interact. energy: -3.253 local terms energy: -332.771604 where: bonds (distance) C4'-P energy: -70.256 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -86.337 Dist. restrs. and SS energy: 7.830 (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: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -978.077023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.077023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.905933 (E_RNA) where: Base-Base interactions energy: -664.424 where: short stacking energy: -274.308 Base-Backbone interact. energy: -0.216 local terms energy: -319.266213 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -77.793 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -80.634 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -942.086851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.086851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.078884 (E_RNA) where: Base-Base interactions energy: -629.738 where: short stacking energy: -266.013 Base-Backbone interact. energy: -0.254 local terms energy: -323.086952 where: bonds (distance) C4'-P energy: -57.783 bonds (distance) P-C4' energy: -64.033 flat angles C4'-P-C4' energy: -71.676 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -81.741 Dist. restrs. and SS energy: 10.992 (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: 71 Temperature: 1.300000 Total energy: -941.124117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.124117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.614554 (E_RNA) where: Base-Base interactions energy: -645.492 where: short stacking energy: -286.104 Base-Backbone interact. energy: -0.096 local terms energy: -305.026068 where: bonds (distance) C4'-P energy: -58.837 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: 9.490 (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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -849.566410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.566410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.936472 (E_RNA) where: Base-Base interactions energy: -606.152 where: short stacking energy: -257.110 Base-Backbone interact. energy: 1.357 local terms energy: -257.142216 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -71.853 Dist. restrs. and SS energy: 12.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1292.976143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.976143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.210355 (E_RNA) where: Base-Base interactions energy: -867.690 where: short stacking energy: -402.772 Base-Backbone interact. energy: -2.055 local terms energy: -425.465865 where: bonds (distance) C4'-P energy: -76.341 bonds (distance) P-C4' energy: -75.496 flat angles C4'-P-C4' energy: -91.171 flat angles P-C4'-P energy: -64.107 tors. eta vs tors. theta energy: -118.351 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1265.844643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.844643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.201570 (E_RNA) where: Base-Base interactions energy: -862.238 where: short stacking energy: -382.767 Base-Backbone interact. energy: -1.582 local terms energy: -404.381491 where: bonds (distance) C4'-P energy: -62.905 bonds (distance) P-C4' energy: -79.421 flat angles C4'-P-C4' energy: -82.025 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -120.217 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1216.788851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.788851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.236963 (E_RNA) where: Base-Base interactions energy: -828.919 where: short stacking energy: -352.935 Base-Backbone interact. energy: -1.069 local terms energy: -389.248711 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -73.377 flat angles C4'-P-C4' energy: -81.487 flat angles P-C4'-P energy: -65.525 tors. eta vs tors. theta energy: -104.600 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1147.142986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.142986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.371127 (E_RNA) where: Base-Base interactions energy: -790.316 where: short stacking energy: -344.467 Base-Backbone interact. energy: -0.126 local terms energy: -360.929136 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -65.938 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -104.391 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1139.216571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.216571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.719279 (E_RNA) where: Base-Base interactions energy: -775.042 where: short stacking energy: -326.842 Base-Backbone interact. energy: 0.915 local terms energy: -367.592630 where: bonds (distance) C4'-P energy: -71.481 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -82.374 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -92.700 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1052.308757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.308757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.140617 (E_RNA) where: Base-Base interactions energy: -715.197 where: short stacking energy: -308.194 Base-Backbone interact. energy: -0.719 local terms energy: -344.223960 where: bonds (distance) C4'-P energy: -62.927 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -75.201 flat angles P-C4'-P energy: -55.524 tors. eta vs tors. theta energy: -88.063 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -968.564440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.564440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.412280 (E_RNA) where: Base-Base interactions energy: -673.872 where: short stacking energy: -264.483 Base-Backbone interact. energy: 0.220 local terms energy: -303.759847 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: 8.848 (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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -990.944197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.944197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.166163 (E_RNA) where: Base-Base interactions energy: -685.612 where: short stacking energy: -291.548 Base-Backbone interact. energy: -1.120 local terms energy: -311.433900 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -957.744353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.744353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.799281 (E_RNA) where: Base-Base interactions energy: -660.228 where: short stacking energy: -285.931 Base-Backbone interact. energy: -1.449 local terms energy: -306.121978 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -74.032 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -74.590 Dist. restrs. and SS energy: 10.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -852.809058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.809058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.591909 (E_RNA) where: Base-Base interactions energy: -577.572 where: short stacking energy: -267.232 Base-Backbone interact. energy: -1.949 local terms energy: -289.071530 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -72.390 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -77.931 Dist. restrs. and SS energy: 15.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1284.697770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.697770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.797138 (E_RNA) where: Base-Base interactions energy: -871.058 where: short stacking energy: -393.348 Base-Backbone interact. energy: -0.402 local terms energy: -416.337602 where: bonds (distance) C4'-P energy: -70.637 bonds (distance) P-C4' energy: -75.780 flat angles C4'-P-C4' energy: -87.521 flat angles P-C4'-P energy: -61.136 tors. eta vs tors. theta energy: -121.264 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1260.669237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.669237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.554616 (E_RNA) where: Base-Base interactions energy: -867.408 where: short stacking energy: -395.611 Base-Backbone interact. energy: -0.527 local terms energy: -395.619288 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -84.461 flat angles P-C4'-P energy: -58.956 tors. eta vs tors. theta energy: -120.858 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1231.230339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.230339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.261770 (E_RNA) where: Base-Base interactions energy: -839.854 where: short stacking energy: -368.787 Base-Backbone interact. energy: 0.058 local terms energy: -394.465999 where: bonds (distance) C4'-P energy: -72.996 bonds (distance) P-C4' energy: -74.815 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -58.704 tors. eta vs tors. theta energy: -111.244 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1162.889236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.889236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.223627 (E_RNA) where: Base-Base interactions energy: -793.404 where: short stacking energy: -338.696 Base-Backbone interact. energy: 0.889 local terms energy: -374.708871 where: bonds (distance) C4'-P energy: -65.010 bonds (distance) P-C4' energy: -71.848 flat angles C4'-P-C4' energy: -81.216 flat angles P-C4'-P energy: -58.146 tors. eta vs tors. theta energy: -98.488 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1139.547374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.547374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.559651 (E_RNA) where: Base-Base interactions energy: -797.888 where: short stacking energy: -340.241 Base-Backbone interact. energy: 2.139 local terms energy: -346.810384 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -87.000 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -98.137 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. 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: -1066.348871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.348871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.806539 (E_RNA) where: Base-Base interactions energy: -725.748 where: short stacking energy: -303.322 Base-Backbone interact. energy: 3.947 local terms energy: -351.005366 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -73.130 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -87.146 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -969.734539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.734539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.398570 (E_RNA) where: Base-Base interactions energy: -655.525 where: short stacking energy: -289.739 Base-Backbone interact. energy: 3.374 local terms energy: -330.247819 where: bonds (distance) C4'-P energy: -64.848 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -79.848 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -981.021681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.021681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.423282 (E_RNA) where: Base-Base interactions energy: -686.443 where: short stacking energy: -290.817 Base-Backbone interact. energy: -2.219 local terms energy: -297.761328 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -923.143272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.143272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.725202 (E_RNA) where: Base-Base interactions energy: -639.298 where: short stacking energy: -285.614 Base-Backbone interact. energy: -1.270 local terms energy: -292.157477 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -66.892 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -73.199 Dist. restrs. and SS energy: 9.582 (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: 73 Temperature: 1.350000 Total energy: -868.521796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.521796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.728104 (E_RNA) where: Base-Base interactions energy: -557.616 where: short stacking energy: -231.393 Base-Backbone interact. energy: -0.657 local terms energy: -323.455566 where: bonds (distance) C4'-P energy: -73.210 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -71.529 Dist. restrs. and SS energy: 13.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1284.902121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.902121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.311554 (E_RNA) where: Base-Base interactions energy: -876.768 where: short stacking energy: -386.704 Base-Backbone interact. energy: -0.331 local terms energy: -411.213095 where: bonds (distance) C4'-P energy: -77.883 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -89.978 flat angles P-C4'-P energy: -67.278 tors. eta vs tors. theta energy: -115.270 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1249.742622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.742622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.307687 (E_RNA) where: Base-Base interactions energy: -847.527 where: short stacking energy: -380.811 Base-Backbone interact. energy: -0.560 local terms energy: -404.221126 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -75.475 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -56.109 tors. eta vs tors. theta energy: -119.961 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1233.931602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.931602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.684505 (E_RNA) where: Base-Base interactions energy: -836.566 where: short stacking energy: -379.557 Base-Backbone interact. energy: -0.872 local terms energy: -400.246624 where: bonds (distance) C4'-P energy: -71.624 bonds (distance) P-C4' energy: -66.927 flat angles C4'-P-C4' energy: -79.041 flat angles P-C4'-P energy: -62.285 tors. eta vs tors. theta energy: -120.369 Dist. restrs. and SS energy: 3.753 (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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1156.038202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.038202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.585412 (E_RNA) where: Base-Base interactions energy: -781.960 where: short stacking energy: -334.364 Base-Backbone interact. energy: -0.464 local terms energy: -377.161707 where: bonds (distance) C4'-P energy: -67.535 bonds (distance) P-C4' energy: -67.102 flat angles C4'-P-C4' energy: -82.431 flat angles P-C4'-P energy: -53.956 tors. eta vs tors. theta energy: -106.138 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1135.378153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.378153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.718313 (E_RNA) where: Base-Base interactions energy: -766.290 where: short stacking energy: -334.406 Base-Backbone interact. energy: 0.560 local terms energy: -372.988584 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -75.020 flat angles C4'-P-C4' energy: -86.916 flat angles P-C4'-P energy: -55.963 tors. eta vs tors. theta energy: -101.024 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1057.584383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.584383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.318176 (E_RNA) where: Base-Base interactions energy: -728.999 where: short stacking energy: -332.870 Base-Backbone interact. energy: -1.780 local terms energy: -332.539514 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -88.188 Dist. restrs. and SS energy: 5.734 (S_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: 74 Temperature: 1.200000 Total energy: -1016.961893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.961893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.610942 (E_RNA) where: Base-Base interactions energy: -706.164 where: short stacking energy: -311.807 Base-Backbone interact. energy: -0.977 local terms energy: -318.469275 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -65.192 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -79.056 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -926.013705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.013705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.001684 (E_RNA) where: Base-Base interactions energy: -621.087 where: short stacking energy: -263.396 Base-Backbone interact. energy: -0.786 local terms energy: -315.128707 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -75.597 Dist. restrs. and SS energy: 10.988 (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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -927.272379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.272379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.354339 (E_RNA) where: Base-Base interactions energy: -646.552 where: short stacking energy: -279.437 Base-Backbone interact. energy: -0.219 local terms energy: -294.582801 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -59.269 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: 14.082 (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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -875.088817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.088817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.934302 (E_RNA) where: Base-Base interactions energy: -580.261 where: short stacking energy: -255.936 Base-Backbone interact. energy: 1.446 local terms energy: -309.119968 where: bonds (distance) C4'-P energy: -66.485 bonds (distance) P-C4' energy: -72.178 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -54.169 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: 12.845 (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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1265.954736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.954736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.530225 (E_RNA) where: Base-Base interactions energy: -853.973 where: short stacking energy: -379.943 Base-Backbone interact. energy: -0.337 local terms energy: -414.220110 where: bonds (distance) C4'-P energy: -74.917 bonds (distance) P-C4' energy: -78.036 flat angles C4'-P-C4' energy: -85.782 flat angles P-C4'-P energy: -60.193 tors. eta vs tors. theta energy: -115.292 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1253.083825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.083825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.869656 (E_RNA) where: Base-Base interactions energy: -853.536 where: short stacking energy: -384.883 Base-Backbone interact. energy: -1.188 local terms energy: -400.145600 where: bonds (distance) C4'-P energy: -71.484 bonds (distance) P-C4' energy: -71.885 flat angles C4'-P-C4' energy: -82.955 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -118.632 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1241.342756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.342756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.962214 (E_RNA) where: Base-Base interactions energy: -842.758 where: short stacking energy: -373.880 Base-Backbone interact. energy: -0.813 local terms energy: -400.391481 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -75.291 flat angles C4'-P-C4' energy: -72.841 flat angles P-C4'-P energy: -63.954 tors. eta vs tors. theta energy: -113.714 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1163.300927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.300927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.911165 (E_RNA) where: Base-Base interactions energy: -778.818 where: short stacking energy: -345.506 Base-Backbone interact. energy: 1.397 local terms energy: -389.490836 where: bonds (distance) C4'-P energy: -68.574 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -80.440 flat angles P-C4'-P energy: -63.297 tors. eta vs tors. theta energy: -107.945 Dist. restrs. and SS energy: 3.610 (S_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: 75 Temperature: 1.100000 Total energy: -1132.159143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.159143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.426545 (E_RNA) where: Base-Base interactions energy: -774.703 where: short stacking energy: -326.575 Base-Backbone interact. energy: 1.675 local terms energy: -362.398358 where: bonds (distance) C4'-P energy: -69.735 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -83.136 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -90.644 Dist. restrs. and SS energy: 3.267 (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: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1071.035102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.035102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.827364 (E_RNA) where: Base-Base interactions energy: -738.527 where: short stacking energy: -310.302 Base-Backbone interact. energy: -1.577 local terms energy: -338.723003 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -76.728 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -91.411 Dist. restrs. and SS energy: 7.792 (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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1013.118796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.118796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.353073 (E_RNA) where: Base-Base interactions energy: -678.412 where: short stacking energy: -295.269 Base-Backbone interact. energy: -1.043 local terms energy: -339.898077 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -74.770 flat angles C4'-P-C4' energy: -73.544 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -80.895 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -925.040941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.040941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.281631 (E_RNA) where: Base-Base interactions energy: -616.157 where: short stacking energy: -259.567 Base-Backbone interact. energy: -0.872 local terms energy: -315.253386 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -68.292 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -899.499035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.499035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.898925 (E_RNA) where: Base-Base interactions energy: -602.290 where: short stacking energy: -246.217 Base-Backbone interact. energy: 1.329 local terms energy: -307.938189 where: bonds (distance) C4'-P energy: -61.293 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -72.633 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -65.230 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -856.210514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.210514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.833216 (E_RNA) where: Base-Base interactions energy: -569.043 where: short stacking energy: -255.698 Base-Backbone interact. energy: -0.512 local terms energy: -307.278078 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -68.750 flat angles C4'-P-C4' energy: -70.761 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 20.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1257.969527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.969527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.253238 (E_RNA) where: Base-Base interactions energy: -835.723 where: short stacking energy: -368.624 Base-Backbone interact. energy: -1.338 local terms energy: -423.192829 where: bonds (distance) C4'-P energy: -80.641 bonds (distance) P-C4' energy: -72.977 flat angles C4'-P-C4' energy: -89.967 flat angles P-C4'-P energy: -62.087 tors. eta vs tors. theta energy: -117.520 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1279.479960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.479960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.946020 (E_RNA) where: Base-Base interactions energy: -852.865 where: short stacking energy: -385.189 Base-Backbone interact. energy: 1.712 local terms energy: -430.792961 where: bonds (distance) C4'-P energy: -78.298 bonds (distance) P-C4' energy: -84.522 flat angles C4'-P-C4' energy: -84.786 flat angles P-C4'-P energy: -65.177 tors. eta vs tors. theta energy: -118.009 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1239.831647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.831647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.894290 (E_RNA) where: Base-Base interactions energy: -853.823 where: short stacking energy: -394.580 Base-Backbone interact. energy: -0.225 local terms energy: -387.845932 where: bonds (distance) C4'-P energy: -73.324 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -85.240 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -114.188 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1186.706846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.706846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.862203 (E_RNA) where: Base-Base interactions energy: -796.515 where: short stacking energy: -359.982 Base-Backbone interact. energy: -0.126 local terms energy: -394.221714 where: bonds (distance) C4'-P energy: -68.822 bonds (distance) P-C4' energy: -77.114 flat angles C4'-P-C4' energy: -81.570 flat angles P-C4'-P energy: -52.505 tors. eta vs tors. theta energy: -114.210 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1136.014821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.014821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.652024 (E_RNA) where: Base-Base interactions energy: -783.117 where: short stacking energy: -335.762 Base-Backbone interact. energy: -0.978 local terms energy: -356.556928 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -78.998 flat angles P-C4'-P energy: -58.615 tors. eta vs tors. theta energy: -95.104 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1084.669943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.669943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.908529 (E_RNA) where: Base-Base interactions energy: -749.942 where: short stacking energy: -311.778 Base-Backbone interact. energy: -1.504 local terms energy: -341.462435 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -80.254 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -93.560 Dist. restrs. and SS energy: 8.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1006.518542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.518542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.521344 (E_RNA) where: Base-Base interactions energy: -662.833 where: short stacking energy: -275.980 Base-Backbone interact. energy: -2.015 local terms energy: -348.673089 where: bonds (distance) C4'-P energy: -70.215 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -76.421 flat angles P-C4'-P energy: -50.510 tors. eta vs tors. theta energy: -84.085 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -962.584405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.584405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.810238 (E_RNA) where: Base-Base interactions energy: -659.915 where: short stacking energy: -289.250 Base-Backbone interact. energy: 0.391 local terms energy: -310.285741 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -75.540 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -907.868393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.868393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.449664 (E_RNA) where: Base-Base interactions energy: -617.765 where: short stacking energy: -251.638 Base-Backbone interact. energy: -0.572 local terms energy: -304.112815 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -69.675 Dist. restrs. and SS energy: 14.581 (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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -853.769658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.769658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.326555 (E_RNA) where: Base-Base interactions energy: -582.916 where: short stacking energy: -256.852 Base-Backbone interact. energy: -1.747 local terms energy: -284.664166 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: 15.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1279.728185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.728185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.264011 (E_RNA) where: Base-Base interactions energy: -854.380 where: short stacking energy: -387.483 Base-Backbone interact. energy: -1.864 local terms energy: -426.020083 where: bonds (distance) C4'-P energy: -80.761 bonds (distance) P-C4' energy: -74.581 flat angles C4'-P-C4' energy: -84.718 flat angles P-C4'-P energy: -65.457 tors. eta vs tors. theta energy: -120.504 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1270.930604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.930604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.246600 (E_RNA) where: Base-Base interactions energy: -864.327 where: short stacking energy: -387.889 Base-Backbone interact. energy: -2.023 local terms energy: -406.897311 where: bonds (distance) C4'-P energy: -72.476 bonds (distance) P-C4' energy: -68.705 flat angles C4'-P-C4' energy: -90.573 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -120.848 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1235.380815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.380815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.462027 (E_RNA) where: Base-Base interactions energy: -836.906 where: short stacking energy: -365.973 Base-Backbone interact. energy: -0.800 local terms energy: -399.756204 where: bonds (distance) C4'-P energy: -78.780 bonds (distance) P-C4' energy: -68.118 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -57.735 tors. eta vs tors. theta energy: -115.850 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1167.340800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.340800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.451930 (E_RNA) where: Base-Base interactions energy: -804.647 where: short stacking energy: -355.610 Base-Backbone interact. energy: -1.039 local terms energy: -366.766377 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -84.911 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -103.226 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1164.912183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.912183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.942799 (E_RNA) where: Base-Base interactions energy: -788.471 where: short stacking energy: -324.379 Base-Backbone interact. energy: 0.224 local terms energy: -378.695804 where: bonds (distance) C4'-P energy: -74.928 bonds (distance) P-C4' energy: -76.419 flat angles C4'-P-C4' energy: -78.572 flat angles P-C4'-P energy: -55.082 tors. eta vs tors. theta energy: -93.695 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1092.760188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.760188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.264756 (E_RNA) where: Base-Base interactions energy: -756.904 where: short stacking energy: -324.069 Base-Backbone interact. energy: 2.525 local terms energy: -348.885486 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -73.325 flat angles C4'-P-C4' energy: -73.645 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -88.588 Dist. restrs. and SS energy: 10.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -989.700268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.700268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.613197 (E_RNA) where: Base-Base interactions energy: -665.428 where: short stacking energy: -289.979 Base-Backbone interact. energy: -1.526 local terms energy: -331.659558 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -65.862 flat angles C4'-P-C4' energy: -82.021 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1012.511311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.511311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.400503 (E_RNA) where: Base-Base interactions energy: -698.991 where: short stacking energy: -295.984 Base-Backbone interact. energy: -0.312 local terms energy: -322.098477 where: bonds (distance) C4'-P energy: -63.454 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -66.668 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -76.545 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -873.842053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.842053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.094919 (E_RNA) where: Base-Base interactions energy: -618.912 where: short stacking energy: -257.314 Base-Backbone interact. energy: -0.280 local terms energy: -267.902757 where: bonds (distance) C4'-P energy: -70.360 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -825.041609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.041609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.714535 (E_RNA) where: Base-Base interactions energy: -575.420 where: short stacking energy: -232.584 Base-Backbone interact. energy: 0.787 local terms energy: -258.081382 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1288.707272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.707272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.099716 (E_RNA) where: Base-Base interactions energy: -885.224 where: short stacking energy: -394.625 Base-Backbone interact. energy: -0.341 local terms energy: -405.534680 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -73.904 flat angles C4'-P-C4' energy: -79.663 flat angles P-C4'-P energy: -59.999 tors. eta vs tors. theta energy: -121.033 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1276.507347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.507347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.786809 (E_RNA) where: Base-Base interactions energy: -855.810 where: short stacking energy: -383.111 Base-Backbone interact. energy: -0.374 local terms energy: -422.602405 where: bonds (distance) C4'-P energy: -83.041 bonds (distance) P-C4' energy: -80.338 flat angles C4'-P-C4' energy: -81.649 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -119.395 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1225.520396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.520396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.422231 (E_RNA) where: Base-Base interactions energy: -842.230 where: short stacking energy: -392.780 Base-Backbone interact. energy: -0.371 local terms energy: -385.820944 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -70.238 flat angles C4'-P-C4' energy: -77.037 flat angles P-C4'-P energy: -65.336 tors. eta vs tors. theta energy: -109.159 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1159.932533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.932533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.707455 (E_RNA) where: Base-Base interactions energy: -786.875 where: short stacking energy: -361.296 Base-Backbone interact. energy: 1.012 local terms energy: -379.843959 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -72.351 flat angles C4'-P-C4' energy: -80.310 flat angles P-C4'-P energy: -57.651 tors. eta vs tors. theta energy: -100.792 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1152.648537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.648537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.559484 (E_RNA) where: Base-Base interactions energy: -792.545 where: short stacking energy: -331.868 Base-Backbone interact. energy: 2.696 local terms energy: -366.710662 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -79.760 flat angles P-C4'-P energy: -59.180 tors. eta vs tors. theta energy: -97.076 Dist. restrs. and SS energy: 3.911 (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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1059.688125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.688125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.695784 (E_RNA) where: Base-Base interactions energy: -723.857 where: short stacking energy: -307.621 Base-Backbone interact. energy: 0.288 local terms energy: -340.127081 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -73.685 flat angles C4'-P-C4' energy: -64.579 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -90.560 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1012.944328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.944328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.038059 (E_RNA) where: Base-Base interactions energy: -686.653 where: short stacking energy: -302.521 Base-Backbone interact. energy: 1.448 local terms energy: -338.833126 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -72.183 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -89.904 Dist. restrs. and SS energy: 11.094 (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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1006.402454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.402454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.689661 (E_RNA) where: Base-Base interactions energy: -719.463 where: short stacking energy: -299.039 Base-Backbone interact. energy: -0.961 local terms energy: -295.264833 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -81.892 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -862.103303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.103303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.743001 (E_RNA) where: Base-Base interactions energy: -582.899 where: short stacking energy: -227.403 Base-Backbone interact. energy: -0.397 local terms energy: -288.446710 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -74.165 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -67.059 Dist. restrs. and SS energy: 9.640 (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: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -837.977194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.977194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.882275 (E_RNA) where: Base-Base interactions energy: -586.006 where: short stacking energy: -246.322 Base-Backbone interact. energy: -2.196 local terms energy: -272.680428 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 22.905 (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: 79 Temperature: 0.900000 Total energy: -1293.773711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.773711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.914295 (E_RNA) where: Base-Base interactions energy: -884.418 where: short stacking energy: -395.617 Base-Backbone interact. energy: -1.522 local terms energy: -409.974548 where: bonds (distance) C4'-P energy: -69.012 bonds (distance) P-C4' energy: -75.032 flat angles C4'-P-C4' energy: -83.120 flat angles P-C4'-P energy: -59.827 tors. eta vs tors. theta energy: -122.983 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1249.970500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.970500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.615327 (E_RNA) where: Base-Base interactions energy: -839.265 where: short stacking energy: -382.926 Base-Backbone interact. energy: -0.121 local terms energy: -413.229213 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -81.346 flat angles C4'-P-C4' energy: -83.870 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -119.528 Dist. restrs. and SS energy: 2.645 (S_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: 79 Temperature: 1.000000 Total energy: -1233.266066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.266066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.250091 (E_RNA) where: Base-Base interactions energy: -834.681 where: short stacking energy: -378.326 Base-Backbone interact. energy: -0.391 local terms energy: -400.178133 where: bonds (distance) C4'-P energy: -71.548 bonds (distance) P-C4' energy: -71.325 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -53.885 tors. eta vs tors. theta energy: -121.128 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1167.451646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.451646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.849508 (E_RNA) where: Base-Base interactions energy: -784.882 where: short stacking energy: -354.903 Base-Backbone interact. energy: 1.610 local terms energy: -388.576755 where: bonds (distance) C4'-P energy: -79.686 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -73.134 flat angles P-C4'-P energy: -57.346 tors. eta vs tors. theta energy: -105.129 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1138.582121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.582121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.309367 (E_RNA) where: Base-Base interactions energy: -798.439 where: short stacking energy: -351.734 Base-Backbone interact. energy: 2.193 local terms energy: -346.063419 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -81.071 flat angles P-C4'-P energy: -53.256 tors. eta vs tors. theta energy: -104.552 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1078.531203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.531203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.991704 (E_RNA) where: Base-Base interactions energy: -728.202 where: short stacking energy: -320.502 Base-Backbone interact. energy: -1.702 local terms energy: -355.088027 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -80.956 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -88.246 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1006.513720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.513720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.830016 (E_RNA) where: Base-Base interactions energy: -662.017 where: short stacking energy: -278.848 Base-Backbone interact. energy: -1.971 local terms energy: -355.841952 where: bonds (distance) C4'-P energy: -83.569 bonds (distance) P-C4' energy: -77.527 flat angles C4'-P-C4' energy: -68.185 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -79.549 Dist. restrs. and SS energy: 13.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1007.857224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.857224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.664319 (E_RNA) where: Base-Base interactions energy: -673.895 where: short stacking energy: -289.824 Base-Backbone interact. energy: -1.754 local terms energy: -343.015648 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -71.115 flat angles C4'-P-C4' energy: -76.668 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -86.139 Dist. restrs. and SS energy: 10.807 (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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -857.335796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.335796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.737903 (E_RNA) where: Base-Base interactions energy: -593.770 where: short stacking energy: -246.810 Base-Backbone interact. energy: 1.995 local terms energy: -279.962449 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 14.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -828.369224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.369224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.073639 (E_RNA) where: Base-Base interactions energy: -565.253 where: short stacking energy: -237.932 Base-Backbone interact. energy: -2.024 local terms energy: -279.796334 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 18.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1283.959165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.959165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.317313 (E_RNA) where: Base-Base interactions energy: -868.307 where: short stacking energy: -394.182 Base-Backbone interact. energy: -1.507 local terms energy: -416.502961 where: bonds (distance) C4'-P energy: -75.737 bonds (distance) P-C4' energy: -73.188 flat angles C4'-P-C4' energy: -87.904 flat angles P-C4'-P energy: -61.484 tors. eta vs tors. theta energy: -118.190 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1265.289975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.289975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.912469 (E_RNA) where: Base-Base interactions energy: -849.241 where: short stacking energy: -383.457 Base-Backbone interact. energy: 0.770 local terms energy: -419.441014 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -73.121 flat angles C4'-P-C4' energy: -85.501 flat angles P-C4'-P energy: -65.753 tors. eta vs tors. theta energy: -123.756 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1233.029961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.029961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.713825 (E_RNA) where: Base-Base interactions energy: -844.901 where: short stacking energy: -375.857 Base-Backbone interact. energy: -1.179 local terms energy: -389.633994 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -74.553 flat angles C4'-P-C4' energy: -77.722 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -116.292 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1183.928237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.928237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.129468 (E_RNA) where: Base-Base interactions energy: -813.128 where: short stacking energy: -362.069 Base-Backbone interact. energy: -2.375 local terms energy: -375.626752 where: bonds (distance) C4'-P energy: -71.677 bonds (distance) P-C4' energy: -64.170 flat angles C4'-P-C4' energy: -81.231 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -104.213 Dist. restrs. and SS energy: 7.201 (S_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: 80 Temperature: 1.100000 Total energy: -1144.262753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.262753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.414710 (E_RNA) where: Base-Base interactions energy: -779.554 where: short stacking energy: -332.896 Base-Backbone interact. energy: -0.848 local terms energy: -366.012628 where: bonds (distance) C4'-P energy: -69.814 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -78.299 flat angles P-C4'-P energy: -53.864 tors. eta vs tors. theta energy: -104.858 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1060.947421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.947421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.100814 (E_RNA) where: Base-Base interactions energy: -724.381 where: short stacking energy: -292.949 Base-Backbone interact. energy: -0.400 local terms energy: -340.319846 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -68.185 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -53.330 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -990.365699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.365699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.884326 (E_RNA) where: Base-Base interactions energy: -666.894 where: short stacking energy: -277.845 Base-Backbone interact. energy: 4.291 local terms energy: -338.281688 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -78.276 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -79.289 Dist. restrs. and SS energy: 10.519 (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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -986.064714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.064714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.459265 (E_RNA) where: Base-Base interactions energy: -662.917 where: short stacking energy: -287.675 Base-Backbone interact. energy: 0.569 local terms energy: -329.111753 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -64.849 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -81.429 Dist. restrs. and SS energy: 5.395 (S_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: 80 Temperature: 1.300000 Total energy: -894.687796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.687796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.778858 (E_RNA) where: Base-Base interactions energy: -611.590 where: short stacking energy: -263.451 Base-Backbone interact. energy: 3.267 local terms energy: -304.455668 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -72.565 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 18.091 (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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -806.668525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.668525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.388427 (E_RNA) where: Base-Base interactions energy: -555.807 where: short stacking energy: -221.403 Base-Backbone interact. energy: 2.280 local terms energy: -263.860885 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1296.748505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.748505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.755348 (E_RNA) where: Base-Base interactions energy: -876.384 where: short stacking energy: -380.111 Base-Backbone interact. energy: -0.366 local terms energy: -422.005291 where: bonds (distance) C4'-P energy: -73.765 bonds (distance) P-C4' energy: -79.459 flat angles C4'-P-C4' energy: -85.695 flat angles P-C4'-P energy: -64.733 tors. eta vs tors. theta energy: -118.353 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1251.945996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.945996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.586884 (E_RNA) where: Base-Base interactions energy: -867.970 where: short stacking energy: -380.256 Base-Backbone interact. energy: -3.074 local terms energy: -383.542049 where: bonds (distance) C4'-P energy: -64.543 bonds (distance) P-C4' energy: -72.386 flat angles C4'-P-C4' energy: -76.126 flat angles P-C4'-P energy: -56.281 tors. eta vs tors. theta energy: -114.207 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1249.614467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.614467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.626049 (E_RNA) where: Base-Base interactions energy: -851.951 where: short stacking energy: -389.649 Base-Backbone interact. energy: -0.799 local terms energy: -399.875920 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -73.409 flat angles C4'-P-C4' energy: -92.253 flat angles P-C4'-P energy: -56.363 tors. eta vs tors. theta energy: -120.306 Dist. restrs. and SS energy: 3.012 (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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1179.478276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.478276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.876820 (E_RNA) where: Base-Base interactions energy: -809.493 where: short stacking energy: -350.502 Base-Backbone interact. energy: -0.203 local terms energy: -372.181170 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -107.369 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1153.255557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.255557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.805215 (E_RNA) where: Base-Base interactions energy: -779.918 where: short stacking energy: -351.395 Base-Backbone interact. energy: -1.312 local terms energy: -374.575958 where: bonds (distance) C4'-P energy: -68.209 bonds (distance) P-C4' energy: -66.066 flat angles C4'-P-C4' energy: -81.310 flat angles P-C4'-P energy: -52.765 tors. eta vs tors. theta energy: -106.226 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1060.901527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.901527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.801580 (E_RNA) where: Base-Base interactions energy: -733.337 where: short stacking energy: -315.932 Base-Backbone interact. energy: 0.558 local terms energy: -334.022729 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -92.036 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -981.417554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.417554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.383613 (E_RNA) where: Base-Base interactions energy: -650.820 where: short stacking energy: -285.942 Base-Backbone interact. energy: -0.652 local terms energy: -341.911274 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -61.836 flat angles C4'-P-C4' energy: -73.461 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -977.878802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.878802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.610151 (E_RNA) where: Base-Base interactions energy: -686.247 where: short stacking energy: -280.422 Base-Backbone interact. energy: 0.164 local terms energy: -298.527392 where: bonds (distance) C4'-P energy: -66.802 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -923.705231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.705231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.693703 (E_RNA) where: Base-Base interactions energy: -652.330 where: short stacking energy: -272.913 Base-Backbone interact. energy: 0.161 local terms energy: -287.524845 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -72.264 Dist. restrs. and SS energy: 15.988 (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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -845.571437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.571437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.538730 (E_RNA) where: Base-Base interactions energy: -588.377 where: short stacking energy: -249.927 Base-Backbone interact. energy: -0.957 local terms energy: -266.205236 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -71.560 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1289.478589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.478589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.787551 (E_RNA) where: Base-Base interactions energy: -861.491 where: short stacking energy: -377.491 Base-Backbone interact. energy: -1.282 local terms energy: -429.014716 where: bonds (distance) C4'-P energy: -74.482 bonds (distance) P-C4' energy: -78.841 flat angles C4'-P-C4' energy: -87.811 flat angles P-C4'-P energy: -69.421 tors. eta vs tors. theta energy: -118.459 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1249.729845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.729845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.279741 (E_RNA) where: Base-Base interactions energy: -847.811 where: short stacking energy: -386.615 Base-Backbone interact. energy: -1.849 local terms energy: -402.619661 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -76.414 flat angles C4'-P-C4' energy: -84.922 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -115.630 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1255.041686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.041686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.057553 (E_RNA) where: Base-Base interactions energy: -849.112 where: short stacking energy: -384.949 Base-Backbone interact. energy: -2.362 local terms energy: -405.583894 where: bonds (distance) C4'-P energy: -72.225 bonds (distance) P-C4' energy: -73.727 flat angles C4'-P-C4' energy: -85.122 flat angles P-C4'-P energy: -57.333 tors. eta vs tors. theta energy: -117.176 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1151.714202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.714202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.468182 (E_RNA) where: Base-Base interactions energy: -808.039 where: short stacking energy: -357.482 Base-Backbone interact. energy: -0.224 local terms energy: -345.205354 where: bonds (distance) C4'-P energy: -62.728 bonds (distance) P-C4' energy: -67.415 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -97.521 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1141.268959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.268959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.300230 (E_RNA) where: Base-Base interactions energy: -782.339 where: short stacking energy: -330.270 Base-Backbone interact. energy: 0.948 local terms energy: -363.909040 where: bonds (distance) C4'-P energy: -64.623 bonds (distance) P-C4' energy: -74.030 flat angles C4'-P-C4' energy: -75.761 flat angles P-C4'-P energy: -50.246 tors. eta vs tors. theta energy: -99.250 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1067.750304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.750304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.734379 (E_RNA) where: Base-Base interactions energy: -738.832 where: short stacking energy: -315.014 Base-Backbone interact. energy: 3.926 local terms energy: -339.828267 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -73.175 flat angles C4'-P-C4' energy: -75.387 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -92.982 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -982.172208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.172208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.521451 (E_RNA) where: Base-Base interactions energy: -658.699 where: short stacking energy: -284.232 Base-Backbone interact. energy: -0.279 local terms energy: -333.543782 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -78.901 flat angles P-C4'-P energy: -58.247 tors. eta vs tors. theta energy: -84.039 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -987.153939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.153939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.052531 (E_RNA) where: Base-Base interactions energy: -677.986 where: short stacking energy: -283.987 Base-Backbone interact. energy: -1.229 local terms energy: -314.837929 where: bonds (distance) C4'-P energy: -65.883 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -78.734 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -907.078767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.078767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.219072 (E_RNA) where: Base-Base interactions energy: -628.531 where: short stacking energy: -279.482 Base-Backbone interact. energy: -1.782 local terms energy: -287.905482 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -848.526886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.526886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.284659 (E_RNA) where: Base-Base interactions energy: -574.543 where: short stacking energy: -237.625 Base-Backbone interact. energy: -0.248 local terms energy: -292.493578 where: bonds (distance) C4'-P energy: -66.042 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 18.758 (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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1284.783297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.783297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.727422 (E_RNA) where: Base-Base interactions energy: -872.591 where: short stacking energy: -409.510 Base-Backbone interact. energy: 1.065 local terms energy: -415.201228 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -74.078 flat angles C4'-P-C4' energy: -85.249 flat angles P-C4'-P energy: -60.265 tors. eta vs tors. theta energy: -122.918 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1258.635983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.635983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.979252 (E_RNA) where: Base-Base interactions energy: -847.550 where: short stacking energy: -373.114 Base-Backbone interact. energy: -1.016 local terms energy: -412.413992 where: bonds (distance) C4'-P energy: -70.705 bonds (distance) P-C4' energy: -68.721 flat angles C4'-P-C4' energy: -87.497 flat angles P-C4'-P energy: -62.805 tors. eta vs tors. theta energy: -122.687 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1227.458645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.458645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.513891 (E_RNA) where: Base-Base interactions energy: -831.012 where: short stacking energy: -364.380 Base-Backbone interact. energy: -0.837 local terms energy: -397.665563 where: bonds (distance) C4'-P energy: -68.725 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -80.340 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -112.557 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1198.504308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.504308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.192553 (E_RNA) where: Base-Base interactions energy: -823.349 where: short stacking energy: -353.676 Base-Backbone interact. energy: -0.520 local terms energy: -376.323511 where: bonds (distance) C4'-P energy: -65.551 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -82.683 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: -106.447 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1142.352311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.352311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.397226 (E_RNA) where: Base-Base interactions energy: -801.000 where: short stacking energy: -356.432 Base-Backbone interact. energy: 0.520 local terms energy: -344.917514 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -70.389 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -94.024 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1063.035594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.035594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.761512 (E_RNA) where: Base-Base interactions energy: -732.830 where: short stacking energy: -323.408 Base-Backbone interact. energy: -1.186 local terms energy: -335.745105 where: bonds (distance) C4'-P energy: -66.557 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -48.454 tors. eta vs tors. theta energy: -94.293 Dist. restrs. and SS energy: 6.726 (S_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: 83 Temperature: 1.200000 Total energy: -987.923244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.923244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.390210 (E_RNA) where: Base-Base interactions energy: -671.495 where: short stacking energy: -262.181 Base-Backbone interact. energy: -2.306 local terms energy: -320.590039 where: bonds (distance) C4'-P energy: -66.198 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -82.963 Dist. restrs. and SS energy: 6.467 (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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1019.648416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.648416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.909007 (E_RNA) where: Base-Base interactions energy: -685.986 where: short stacking energy: -304.126 Base-Backbone interact. energy: -2.179 local terms energy: -337.744056 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -69.554 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -87.267 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -886.708788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.708788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.208178 (E_RNA) where: Base-Base interactions energy: -606.373 where: short stacking energy: -247.325 Base-Backbone interact. energy: 0.381 local terms energy: -291.216413 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -891.844380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.844380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.673007 (E_RNA) where: Base-Base interactions energy: -618.171 where: short stacking energy: -269.361 Base-Backbone interact. energy: -0.773 local terms energy: -282.728815 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1275.740950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.740950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.700794 (E_RNA) where: Base-Base interactions energy: -860.199 where: short stacking energy: -401.406 Base-Backbone interact. energy: 0.999 local terms energy: -418.501608 where: bonds (distance) C4'-P energy: -72.736 bonds (distance) P-C4' energy: -77.105 flat angles C4'-P-C4' energy: -94.759 flat angles P-C4'-P energy: -54.929 tors. eta vs tors. theta energy: -118.971 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1265.797790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.797790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.619350 (E_RNA) where: Base-Base interactions energy: -863.370 where: short stacking energy: -372.514 Base-Backbone interact. energy: -1.716 local terms energy: -402.532716 where: bonds (distance) C4'-P energy: -66.494 bonds (distance) P-C4' energy: -75.356 flat angles C4'-P-C4' energy: -87.355 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -116.527 Dist. restrs. and SS energy: 1.822 (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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1241.525974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.525974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.175198 (E_RNA) where: Base-Base interactions energy: -847.668 where: short stacking energy: -386.025 Base-Backbone interact. energy: -0.885 local terms energy: -394.622058 where: bonds (distance) C4'-P energy: -66.297 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -84.694 flat angles P-C4'-P energy: -58.633 tors. eta vs tors. theta energy: -117.409 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1196.546583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.546583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.765917 (E_RNA) where: Base-Base interactions energy: -822.012 where: short stacking energy: -369.045 Base-Backbone interact. energy: -0.332 local terms energy: -376.421718 where: bonds (distance) C4'-P energy: -76.284 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -80.623 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -106.193 Dist. restrs. and SS energy: 2.219 (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: 84 Temperature: 1.100000 Total energy: -1081.156220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.156220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.750397 (E_RNA) where: Base-Base interactions energy: -750.731 where: short stacking energy: -329.497 Base-Backbone interact. energy: 1.848 local terms energy: -337.868363 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -60.433 flat angles C4'-P-C4' energy: -73.831 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -84.722 Dist. restrs. and SS energy: 5.594 (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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1085.478188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.478188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.407222 (E_RNA) where: Base-Base interactions energy: -762.578 where: short stacking energy: -356.443 Base-Backbone interact. energy: 0.209 local terms energy: -327.037805 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -72.740 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -90.887 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1055.686222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.686222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.486853 (E_RNA) where: Base-Base interactions energy: -717.564 where: short stacking energy: -322.735 Base-Backbone interact. energy: 0.335 local terms energy: -349.257682 where: bonds (distance) C4'-P energy: -72.703 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: 10.801 (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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -993.254519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.254519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.663736 (E_RNA) where: Base-Base interactions energy: -679.556 where: short stacking energy: -293.692 Base-Backbone interact. energy: 0.411 local terms energy: -327.519149 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -87.238 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -897.217797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.217797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.942504 (E_RNA) where: Base-Base interactions energy: -626.511 where: short stacking energy: -275.661 Base-Backbone interact. energy: -1.479 local terms energy: -279.953023 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: 10.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -846.627283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.627283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.892647 (E_RNA) where: Base-Base interactions energy: -587.129 where: short stacking energy: -253.442 Base-Backbone interact. energy: 3.769 local terms energy: -279.532806 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: 16.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1295.377825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.377825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.449523 (E_RNA) where: Base-Base interactions energy: -885.750 where: short stacking energy: -394.779 Base-Backbone interact. energy: 1.832 local terms energy: -413.531077 where: bonds (distance) C4'-P energy: -75.673 bonds (distance) P-C4' energy: -72.721 flat angles C4'-P-C4' energy: -84.691 flat angles P-C4'-P energy: -58.617 tors. eta vs tors. theta energy: -121.828 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1258.167319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.167319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.146333 (E_RNA) where: Base-Base interactions energy: -857.053 where: short stacking energy: -388.003 Base-Backbone interact. energy: -1.572 local terms energy: -402.521070 where: bonds (distance) C4'-P energy: -76.480 bonds (distance) P-C4' energy: -73.098 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -114.557 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1228.231892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.231892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.409667 (E_RNA) where: Base-Base interactions energy: -835.480 where: short stacking energy: -386.348 Base-Backbone interact. energy: -2.380 local terms energy: -392.550310 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -63.053 flat angles C4'-P-C4' energy: -82.575 flat angles P-C4'-P energy: -56.830 tors. eta vs tors. theta energy: -117.078 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1205.506533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.506533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.617397 (E_RNA) where: Base-Base interactions energy: -815.130 where: short stacking energy: -363.292 Base-Backbone interact. energy: -0.525 local terms energy: -393.961879 where: bonds (distance) C4'-P energy: -72.089 bonds (distance) P-C4' energy: -81.936 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -108.496 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1122.875803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.875803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.279076 (E_RNA) where: Base-Base interactions energy: -771.960 where: short stacking energy: -323.504 Base-Backbone interact. energy: -1.119 local terms energy: -357.200493 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -80.384 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -99.602 Dist. restrs. and SS energy: 7.403 (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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1080.109085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.109085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.615426 (E_RNA) where: Base-Base interactions energy: -738.143 where: short stacking energy: -317.799 Base-Backbone interact. energy: -1.904 local terms energy: -348.568965 where: bonds (distance) C4'-P energy: -76.965 bonds (distance) P-C4' energy: -69.148 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -89.237 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1077.472637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.472637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.422979 (E_RNA) where: Base-Base interactions energy: -732.147 where: short stacking energy: -326.186 Base-Backbone interact. energy: -1.623 local terms energy: -347.653083 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -77.572 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -96.926 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1012.597172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.597172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.484858 (E_RNA) where: Base-Base interactions energy: -706.731 where: short stacking energy: -298.565 Base-Backbone interact. energy: 1.562 local terms energy: -319.316045 where: bonds (distance) C4'-P energy: -71.967 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -69.748 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -80.894 Dist. restrs. and SS energy: 11.888 (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: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -905.243804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.243804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.653013 (E_RNA) where: Base-Base interactions energy: -647.697 where: short stacking energy: -262.755 Base-Backbone interact. energy: 0.543 local terms energy: -269.498727 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -58.744 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -832.044989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.044989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.179280 (E_RNA) where: Base-Base interactions energy: -554.461 where: short stacking energy: -226.951 Base-Backbone interact. energy: -1.129 local terms energy: -295.589371 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -69.195 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: 19.134 (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: 86 Temperature: 0.900000 Total energy: -1287.467598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.467598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.792102 (E_RNA) where: Base-Base interactions energy: -887.799 where: short stacking energy: -415.864 Base-Backbone interact. energy: -1.297 local terms energy: -400.695896 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -70.851 flat angles C4'-P-C4' energy: -91.732 flat angles P-C4'-P energy: -59.408 tors. eta vs tors. theta energy: -120.151 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1249.460329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.460329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.447894 (E_RNA) where: Base-Base interactions energy: -843.834 where: short stacking energy: -388.317 Base-Backbone interact. energy: -1.455 local terms energy: -406.158506 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -91.538 flat angles P-C4'-P energy: -64.851 tors. eta vs tors. theta energy: -119.381 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1230.513464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.513464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.363011 (E_RNA) where: Base-Base interactions energy: -839.230 where: short stacking energy: -364.873 Base-Backbone interact. energy: -0.624 local terms energy: -393.509221 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -72.787 flat angles C4'-P-C4' energy: -87.191 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -115.182 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1164.154090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.154090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.984454 (E_RNA) where: Base-Base interactions energy: -788.182 where: short stacking energy: -336.432 Base-Backbone interact. energy: -1.315 local terms energy: -376.487803 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -83.080 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -100.458 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1114.798389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.798389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.857371 (E_RNA) where: Base-Base interactions energy: -760.502 where: short stacking energy: -327.974 Base-Backbone interact. energy: 0.835 local terms energy: -360.190195 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -68.736 flat angles C4'-P-C4' energy: -81.494 flat angles P-C4'-P energy: -47.178 tors. eta vs tors. theta energy: -97.746 Dist. restrs. and SS energy: 5.059 (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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1073.177626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.177626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.696876 (E_RNA) where: Base-Base interactions energy: -723.159 where: short stacking energy: -321.166 Base-Backbone interact. energy: -2.927 local terms energy: -355.610648 where: bonds (distance) C4'-P energy: -67.962 bonds (distance) P-C4' energy: -69.384 flat angles C4'-P-C4' energy: -68.538 flat angles P-C4'-P energy: -47.440 tors. eta vs tors. theta energy: -102.287 Dist. restrs. and SS energy: 8.519 (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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1063.315750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.315750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.967258 (E_RNA) where: Base-Base interactions energy: -745.207 where: short stacking energy: -327.164 Base-Backbone interact. energy: 2.178 local terms energy: -324.938334 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -95.023 Dist. restrs. and SS energy: 4.652 (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: 86 Temperature: 1.250000 Total energy: -952.674316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.674316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.339742 (E_RNA) where: Base-Base interactions energy: -650.315 where: short stacking energy: -277.644 Base-Backbone interact. energy: -1.387 local terms energy: -312.638441 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -75.490 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -80.437 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -933.338989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.338989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.898583 (E_RNA) where: Base-Base interactions energy: -648.619 where: short stacking energy: -264.959 Base-Backbone interact. energy: -2.789 local terms energy: -293.490503 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -67.820 Dist. restrs. and SS energy: 11.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -822.048333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.048333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.284702 (E_RNA) where: Base-Base interactions energy: -589.339 where: short stacking energy: -248.857 Base-Backbone interact. energy: -0.151 local terms energy: -242.795044 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1297.716655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.716655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.569621 (E_RNA) where: Base-Base interactions energy: -887.329 where: short stacking energy: -401.720 Base-Backbone interact. energy: -0.910 local terms energy: -412.331110 where: bonds (distance) C4'-P energy: -65.757 bonds (distance) P-C4' energy: -78.506 flat angles C4'-P-C4' energy: -90.394 flat angles P-C4'-P energy: -56.880 tors. eta vs tors. theta energy: -120.794 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1262.391903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.391903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.958234 (E_RNA) where: Base-Base interactions energy: -852.494 where: short stacking energy: -381.304 Base-Backbone interact. energy: -1.675 local terms energy: -410.789760 where: bonds (distance) C4'-P energy: -76.167 bonds (distance) P-C4' energy: -79.985 flat angles C4'-P-C4' energy: -82.455 flat angles P-C4'-P energy: -57.282 tors. eta vs tors. theta energy: -114.900 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1229.655055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.655055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.196156 (E_RNA) where: Base-Base interactions energy: -856.597 where: short stacking energy: -378.040 Base-Backbone interact. energy: -1.241 local terms energy: -374.357614 where: bonds (distance) C4'-P energy: -64.279 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -78.139 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -115.325 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1178.040360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.040360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.091721 (E_RNA) where: Base-Base interactions energy: -808.463 where: short stacking energy: -355.476 Base-Backbone interact. energy: -1.174 local terms energy: -370.455293 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -74.496 flat angles P-C4'-P energy: -55.867 tors. eta vs tors. theta energy: -111.744 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1127.601886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.601886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.952726 (E_RNA) where: Base-Base interactions energy: -784.188 where: short stacking energy: -351.421 Base-Backbone interact. energy: -0.485 local terms energy: -349.279660 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -76.992 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -104.480 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1059.046743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.046743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.366123 (E_RNA) where: Base-Base interactions energy: -721.706 where: short stacking energy: -314.773 Base-Backbone interact. energy: -0.809 local terms energy: -346.851628 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -66.771 flat angles C4'-P-C4' energy: -80.838 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -96.389 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1055.353648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.353648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.987063 (E_RNA) where: Base-Base interactions energy: -716.594 where: short stacking energy: -327.714 Base-Backbone interact. energy: -2.917 local terms energy: -339.476361 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -92.630 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -950.127423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.127423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.155312 (E_RNA) where: Base-Base interactions energy: -664.909 where: short stacking energy: -277.120 Base-Backbone interact. energy: -0.442 local terms energy: -296.805174 where: bonds (distance) C4'-P energy: -59.112 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: 12.028 (S_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: -936.880964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.880964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.748071 (E_RNA) where: Base-Base interactions energy: -638.147 where: short stacking energy: -286.083 Base-Backbone interact. energy: -1.524 local terms energy: -312.077781 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -83.078 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -851.471140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.471140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.029047 (E_RNA) where: Base-Base interactions energy: -600.104 where: short stacking energy: -248.906 Base-Backbone interact. energy: 2.322 local terms energy: -265.247394 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1283.444841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.444841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.037034 (E_RNA) where: Base-Base interactions energy: -875.635 where: short stacking energy: -390.568 Base-Backbone interact. energy: -0.690 local terms energy: -409.711902 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -76.770 flat angles C4'-P-C4' energy: -86.737 flat angles P-C4'-P energy: -59.127 tors. eta vs tors. theta energy: -118.986 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1268.898546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.898546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.613397 (E_RNA) where: Base-Base interactions energy: -858.063 where: short stacking energy: -390.253 Base-Backbone interact. energy: 0.031 local terms energy: -412.581241 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -86.920 flat angles P-C4'-P energy: -65.040 tors. eta vs tors. theta energy: -119.420 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1232.152129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.152129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.814382 (E_RNA) where: Base-Base interactions energy: -835.901 where: short stacking energy: -368.169 Base-Backbone interact. energy: -0.857 local terms energy: -399.056021 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -86.739 flat angles P-C4'-P energy: -59.336 tors. eta vs tors. theta energy: -118.416 Dist. restrs. and SS energy: 3.662 (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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1185.229087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.229087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.640677 (E_RNA) where: Base-Base interactions energy: -805.071 where: short stacking energy: -329.497 Base-Backbone interact. energy: -0.849 local terms energy: -382.720431 where: bonds (distance) C4'-P energy: -67.124 bonds (distance) P-C4' energy: -74.270 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -104.352 Dist. restrs. and SS energy: 3.412 (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: 88 Temperature: 1.100000 Total energy: -1115.005033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.005033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.765502 (E_RNA) where: Base-Base interactions energy: -750.743 where: short stacking energy: -326.436 Base-Backbone interact. energy: 0.690 local terms energy: -369.713015 where: bonds (distance) C4'-P energy: -63.903 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -77.990 flat angles P-C4'-P energy: -58.943 tors. eta vs tors. theta energy: -97.639 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1089.531650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.531650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.344966 (E_RNA) where: Base-Base interactions energy: -738.591 where: short stacking energy: -326.161 Base-Backbone interact. energy: -0.815 local terms energy: -359.939135 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -78.991 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -98.051 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -963.465508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.465508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.756254 (E_RNA) where: Base-Base interactions energy: -674.778 where: short stacking energy: -265.793 Base-Backbone interact. energy: -0.340 local terms energy: -298.638102 where: bonds (distance) C4'-P energy: -65.374 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -85.798 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1017.451132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.451132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.919201 (E_RNA) where: Base-Base interactions energy: -689.451 where: short stacking energy: -278.514 Base-Backbone interact. energy: 0.995 local terms energy: -331.463523 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -81.134 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -947.493077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.493077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.238320 (E_RNA) where: Base-Base interactions energy: -654.114 where: short stacking energy: -273.955 Base-Backbone interact. energy: 1.212 local terms energy: -302.336378 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -891.806580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.806580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.148427 (E_RNA) where: Base-Base interactions energy: -605.868 where: short stacking energy: -255.849 Base-Backbone interact. energy: -3.006 local terms energy: -292.274108 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -81.311 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1275.311803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.311803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.103491 (E_RNA) where: Base-Base interactions energy: -868.856 where: short stacking energy: -374.110 Base-Backbone interact. energy: -1.524 local terms energy: -406.723620 where: bonds (distance) C4'-P energy: -72.508 bonds (distance) P-C4' energy: -78.906 flat angles C4'-P-C4' energy: -78.655 flat angles P-C4'-P energy: -59.478 tors. eta vs tors. theta energy: -117.177 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1262.825607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.825607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.229928 (E_RNA) where: Base-Base interactions energy: -870.289 where: short stacking energy: -381.685 Base-Backbone interact. energy: -1.047 local terms energy: -393.893793 where: bonds (distance) C4'-P energy: -76.908 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -79.221 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -120.669 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1231.743211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.743211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.745675 (E_RNA) where: Base-Base interactions energy: -841.657 where: short stacking energy: -365.352 Base-Backbone interact. energy: -0.224 local terms energy: -391.864162 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -70.754 flat angles C4'-P-C4' energy: -80.298 flat angles P-C4'-P energy: -65.456 tors. eta vs tors. theta energy: -113.837 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1123.060516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.060516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.448987 (E_RNA) where: Base-Base interactions energy: -752.847 where: short stacking energy: -327.677 Base-Backbone interact. energy: -1.376 local terms energy: -376.226389 where: bonds (distance) C4'-P energy: -72.084 bonds (distance) P-C4' energy: -74.244 flat angles C4'-P-C4' energy: -77.902 flat angles P-C4'-P energy: -55.655 tors. eta vs tors. theta energy: -96.341 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1179.270129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.270129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.616580 (E_RNA) where: Base-Base interactions energy: -814.515 where: short stacking energy: -354.404 Base-Backbone interact. energy: -1.640 local terms energy: -365.461906 where: bonds (distance) C4'-P energy: -65.508 bonds (distance) P-C4' energy: -63.577 flat angles C4'-P-C4' energy: -79.000 flat angles P-C4'-P energy: -55.668 tors. eta vs tors. theta energy: -101.709 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1087.558168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.558168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.327240 (E_RNA) where: Base-Base interactions energy: -731.830 where: short stacking energy: -321.426 Base-Backbone interact. energy: -1.987 local terms energy: -364.509813 where: bonds (distance) C4'-P energy: -61.784 bonds (distance) P-C4' energy: -69.278 flat angles C4'-P-C4' energy: -76.594 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -102.459 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -972.365350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.365350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.035970 (E_RNA) where: Base-Base interactions energy: -648.607 where: short stacking energy: -281.685 Base-Backbone interact. energy: -1.068 local terms energy: -333.360209 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -76.972 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -80.256 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1075.121003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.121003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.193803 (E_RNA) where: Base-Base interactions energy: -740.282 where: short stacking energy: -319.702 Base-Backbone interact. energy: 1.078 local terms energy: -338.990094 where: bonds (distance) C4'-P energy: -72.136 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -75.120 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -94.241 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -903.542871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.542871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.532741 (E_RNA) where: Base-Base interactions energy: -631.766 where: short stacking energy: -266.426 Base-Backbone interact. energy: -1.791 local terms energy: -279.975737 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -67.175 Dist. restrs. and SS energy: 9.990 (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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -890.032065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.032065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.267366 (E_RNA) where: Base-Base interactions energy: -621.895 where: short stacking energy: -261.640 Base-Backbone interact. energy: 0.420 local terms energy: -292.792479 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -69.479 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 24.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1292.608841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.608841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.859461 (E_RNA) where: Base-Base interactions energy: -866.148 where: short stacking energy: -391.488 Base-Backbone interact. energy: 1.919 local terms energy: -430.629876 where: bonds (distance) C4'-P energy: -83.320 bonds (distance) P-C4' energy: -75.761 flat angles C4'-P-C4' energy: -88.840 flat angles P-C4'-P energy: -57.347 tors. eta vs tors. theta energy: -125.362 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1270.228258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.228258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.141110 (E_RNA) where: Base-Base interactions energy: -877.004 where: short stacking energy: -393.520 Base-Backbone interact. energy: -1.058 local terms energy: -395.078835 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -86.053 flat angles P-C4'-P energy: -61.975 tors. eta vs tors. theta energy: -114.658 Dist. restrs. and SS energy: 2.913 (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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1249.923259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.923259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.131548 (E_RNA) where: Base-Base interactions energy: -860.156 where: short stacking energy: -388.933 Base-Backbone interact. energy: -0.410 local terms energy: -391.565308 where: bonds (distance) C4'-P energy: -63.692 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -91.697 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -114.940 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1140.848248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.848248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.303093 (E_RNA) where: Base-Base interactions energy: -771.284 where: short stacking energy: -338.984 Base-Backbone interact. energy: -1.346 local terms energy: -373.673441 where: bonds (distance) C4'-P energy: -66.428 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -79.492 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -101.631 Dist. restrs. and SS energy: 5.455 (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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1147.216598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.216598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.223305 (E_RNA) where: Base-Base interactions energy: -801.061 where: short stacking energy: -337.015 Base-Backbone interact. energy: -0.421 local terms energy: -348.740895 where: bonds (distance) C4'-P energy: -74.239 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -95.754 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1081.725482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.725482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.893338 (E_RNA) where: Base-Base interactions energy: -741.153 where: short stacking energy: -315.411 Base-Backbone interact. energy: 1.600 local terms energy: -346.340414 where: bonds (distance) C4'-P energy: -64.664 bonds (distance) P-C4' energy: -64.435 flat angles C4'-P-C4' energy: -80.492 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -92.067 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1072.399458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.399458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.740575 (E_RNA) where: Base-Base interactions energy: -750.582 where: short stacking energy: -314.732 Base-Backbone interact. energy: 2.750 local terms energy: -328.908906 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -67.632 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -91.150 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -966.053164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.053164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.123064 (E_RNA) where: Base-Base interactions energy: -672.794 where: short stacking energy: -279.036 Base-Backbone interact. energy: 0.142 local terms energy: -301.471029 where: bonds (distance) C4'-P energy: -59.117 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -80.342 Dist. restrs. and SS energy: 8.070 (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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -910.986354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.986354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.764058 (E_RNA) where: Base-Base interactions energy: -608.487 where: short stacking energy: -245.151 Base-Backbone interact. energy: -1.641 local terms energy: -313.635222 where: bonds (distance) C4'-P energy: -61.201 bonds (distance) P-C4' energy: -75.904 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -81.447 Dist. restrs. and SS energy: 12.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -871.213725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.213725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.074135 (E_RNA) where: Base-Base interactions energy: -609.280 where: short stacking energy: -254.373 Base-Backbone interact. energy: -0.427 local terms energy: -281.367814 where: bonds (distance) C4'-P energy: -70.378 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 19.860 (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: 91 Temperature: 0.900000 Total energy: -1287.534681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.534681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.687771 (E_RNA) where: Base-Base interactions energy: -867.332 where: short stacking energy: -401.532 Base-Backbone interact. energy: -0.260 local terms energy: -422.095409 where: bonds (distance) C4'-P energy: -80.728 bonds (distance) P-C4' energy: -71.339 flat angles C4'-P-C4' energy: -86.373 flat angles P-C4'-P energy: -62.396 tors. eta vs tors. theta energy: -121.260 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1282.720294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.720294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.444267 (E_RNA) where: Base-Base interactions energy: -867.757 where: short stacking energy: -379.896 Base-Backbone interact. energy: 1.025 local terms energy: -417.712322 where: bonds (distance) C4'-P energy: -77.448 bonds (distance) P-C4' energy: -74.759 flat angles C4'-P-C4' energy: -88.540 flat angles P-C4'-P energy: -59.302 tors. eta vs tors. theta energy: -117.662 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1240.797969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.797969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.276582 (E_RNA) where: Base-Base interactions energy: -852.075 where: short stacking energy: -384.473 Base-Backbone interact. energy: -0.238 local terms energy: -390.964356 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -80.756 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -118.004 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1194.280351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.280351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.683094 (E_RNA) where: Base-Base interactions energy: -815.918 where: short stacking energy: -358.424 Base-Backbone interact. energy: 0.816 local terms energy: -382.581753 where: bonds (distance) C4'-P energy: -67.201 bonds (distance) P-C4' energy: -73.080 flat angles C4'-P-C4' energy: -83.011 flat angles P-C4'-P energy: -53.791 tors. eta vs tors. theta energy: -105.499 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1121.002511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.002511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.014440 (E_RNA) where: Base-Base interactions energy: -768.592 where: short stacking energy: -340.027 Base-Backbone interact. energy: 0.870 local terms energy: -359.292201 where: bonds (distance) C4'-P energy: -71.376 bonds (distance) P-C4' energy: -65.643 flat angles C4'-P-C4' energy: -81.420 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -91.835 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1085.215597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.215597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.223344 (E_RNA) where: Base-Base interactions energy: -749.894 where: short stacking energy: -325.905 Base-Backbone interact. energy: 3.258 local terms energy: -342.586919 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -54.062 tors. eta vs tors. theta energy: -89.833 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1044.701419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.701419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.749722 (E_RNA) where: Base-Base interactions energy: -724.360 where: short stacking energy: -317.824 Base-Backbone interact. energy: -0.256 local terms energy: -326.133368 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -71.565 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -88.138 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -967.548060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.548060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.197866 (E_RNA) where: Base-Base interactions energy: -668.726 where: short stacking energy: -260.172 Base-Backbone interact. energy: -1.274 local terms energy: -304.197679 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -71.511 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -918.670335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.670335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.086571 (E_RNA) where: Base-Base interactions energy: -617.441 where: short stacking energy: -251.495 Base-Backbone interact. energy: 2.456 local terms energy: -319.101909 where: bonds (distance) C4'-P energy: -64.371 bonds (distance) P-C4' energy: -67.333 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -75.570 Dist. restrs. and SS energy: 15.416 (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: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -898.356587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.356587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.766388 (E_RNA) where: Base-Base interactions energy: -624.841 where: short stacking energy: -264.046 Base-Backbone interact. energy: -1.912 local terms energy: -285.013196 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -69.883 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 13.410 (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: 92 Temperature: 0.900000 Total energy: -1286.675284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.675284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.947514 (E_RNA) where: Base-Base interactions energy: -876.935 where: short stacking energy: -402.354 Base-Backbone interact. energy: 0.218 local terms energy: -412.230411 where: bonds (distance) C4'-P energy: -77.780 bonds (distance) P-C4' energy: -71.626 flat angles C4'-P-C4' energy: -88.779 flat angles P-C4'-P energy: -61.815 tors. eta vs tors. theta energy: -112.231 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1256.661201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.661201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.750196 (E_RNA) where: Base-Base interactions energy: -856.287 where: short stacking energy: -390.849 Base-Backbone interact. energy: -0.458 local terms energy: -403.005047 where: bonds (distance) C4'-P energy: -76.074 bonds (distance) P-C4' energy: -68.362 flat angles C4'-P-C4' energy: -87.567 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -119.019 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1244.670816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.670816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.515977 (E_RNA) where: Base-Base interactions energy: -848.974 where: short stacking energy: -376.811 Base-Backbone interact. energy: -1.367 local terms energy: -397.174459 where: bonds (distance) C4'-P energy: -73.320 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -58.563 tors. eta vs tors. theta energy: -116.620 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1183.926219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.926219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.695083 (E_RNA) where: Base-Base interactions energy: -818.416 where: short stacking energy: -367.215 Base-Backbone interact. energy: -1.196 local terms energy: -367.083678 where: bonds (distance) C4'-P energy: -65.760 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -74.481 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -111.213 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1122.376494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.376494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.424264 (E_RNA) where: Base-Base interactions energy: -774.389 where: short stacking energy: -342.069 Base-Backbone interact. energy: 0.012 local terms energy: -352.047435 where: bonds (distance) C4'-P energy: -71.384 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -79.665 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -93.231 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1082.464543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.464543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.849670 (E_RNA) where: Base-Base interactions energy: -737.806 where: short stacking energy: -301.388 Base-Backbone interact. energy: 0.909 local terms energy: -350.952701 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -69.321 flat angles C4'-P-C4' energy: -78.307 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -94.194 Dist. restrs. and SS energy: 5.385 (S_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: 92 Temperature: 1.200000 Total energy: -979.709086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.709086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.234934 (E_RNA) where: Base-Base interactions energy: -672.833 where: short stacking energy: -290.450 Base-Backbone interact. energy: -0.814 local terms energy: -317.587517 where: bonds (distance) C4'-P energy: -61.921 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -79.169 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -997.413252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.413252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.355097 (E_RNA) where: Base-Base interactions energy: -690.769 where: short stacking energy: -291.648 Base-Backbone interact. energy: -1.560 local terms energy: -311.026055 where: bonds (distance) C4'-P energy: -63.317 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -71.423 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -910.689959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.689959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.332301 (E_RNA) where: Base-Base interactions energy: -618.712 where: short stacking energy: -257.370 Base-Backbone interact. energy: 0.321 local terms energy: -301.940584 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -65.078 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: 9.642 (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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -849.226518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.226518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.055109 (E_RNA) where: Base-Base interactions energy: -576.533 where: short stacking energy: -254.874 Base-Backbone interact. energy: -1.196 local terms energy: -292.326499 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -76.712 Dist. restrs. and SS energy: 20.829 (S_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: 93 Temperature: 0.900000 Total energy: -1275.029613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.029613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.550095 (E_RNA) where: Base-Base interactions energy: -874.829 where: short stacking energy: -397.101 Base-Backbone interact. energy: -0.286 local terms energy: -402.434828 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -72.525 flat angles C4'-P-C4' energy: -91.040 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -119.549 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1267.960870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.960870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.162440 (E_RNA) where: Base-Base interactions energy: -859.332 where: short stacking energy: -383.232 Base-Backbone interact. energy: -0.315 local terms energy: -410.515071 where: bonds (distance) C4'-P energy: -78.491 bonds (distance) P-C4' energy: -78.758 flat angles C4'-P-C4' energy: -86.671 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -115.417 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1247.180183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.180183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.091358 (E_RNA) where: Base-Base interactions energy: -832.406 where: short stacking energy: -369.323 Base-Backbone interact. energy: -0.415 local terms energy: -417.270276 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -79.320 flat angles C4'-P-C4' energy: -86.061 flat angles P-C4'-P energy: -63.559 tors. eta vs tors. theta energy: -119.307 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1207.722777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.722777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.369042 (E_RNA) where: Base-Base interactions energy: -838.729 where: short stacking energy: -363.276 Base-Backbone interact. energy: -0.723 local terms energy: -369.917522 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -83.862 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -110.061 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1115.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.986572 (E_RNA) where: Base-Base interactions energy: -753.572 where: short stacking energy: -323.276 Base-Backbone interact. energy: -0.880 local terms energy: -365.535129 where: bonds (distance) C4'-P energy: -73.576 bonds (distance) P-C4' energy: -68.130 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -57.461 tors. eta vs tors. theta energy: -92.148 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1087.615722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.615722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.331058 (E_RNA) where: Base-Base interactions energy: -758.321 where: short stacking energy: -340.515 Base-Backbone interact. energy: 0.047 local terms energy: -335.056117 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -74.192 flat angles C4'-P-C4' energy: -77.120 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -87.350 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -984.805225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.805225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.128604 (E_RNA) where: Base-Base interactions energy: -666.868 where: short stacking energy: -268.525 Base-Backbone interact. energy: -0.790 local terms energy: -324.469716 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -69.621 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -78.812 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1028.445513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.445513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.222767 (E_RNA) where: Base-Base interactions energy: -708.151 where: short stacking energy: -298.215 Base-Backbone interact. energy: -2.041 local terms energy: -328.030397 where: bonds (distance) C4'-P energy: -71.874 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -72.751 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -872.245008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.245008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.161949 (E_RNA) where: Base-Base interactions energy: -614.894 where: short stacking energy: -252.642 Base-Backbone interact. energy: 1.240 local terms energy: -269.508150 where: bonds (distance) C4'-P energy: -66.706 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: 10.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -856.385111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.385111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.696601 (E_RNA) where: Base-Base interactions energy: -593.907 where: short stacking energy: -257.252 Base-Backbone interact. energy: -0.949 local terms energy: -276.841135 where: bonds (distance) C4'-P energy: -64.238 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 15.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1282.018011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.018011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.150166 (E_RNA) where: Base-Base interactions energy: -866.701 where: short stacking energy: -388.293 Base-Backbone interact. energy: -1.502 local terms energy: -415.947170 where: bonds (distance) C4'-P energy: -82.558 bonds (distance) P-C4' energy: -62.155 flat angles C4'-P-C4' energy: -85.252 flat angles P-C4'-P energy: -66.123 tors. eta vs tors. theta energy: -119.858 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1247.576516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.576516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.155748 (E_RNA) where: Base-Base interactions energy: -852.020 where: short stacking energy: -363.721 Base-Backbone interact. energy: -0.440 local terms energy: -396.695550 where: bonds (distance) C4'-P energy: -69.424 bonds (distance) P-C4' energy: -72.598 flat angles C4'-P-C4' energy: -83.184 flat angles P-C4'-P energy: -58.705 tors. eta vs tors. theta energy: -112.784 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1248.577220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.577220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.710700 (E_RNA) where: Base-Base interactions energy: -851.667 where: short stacking energy: -381.253 Base-Backbone interact. energy: -0.355 local terms energy: -398.689191 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -71.884 flat angles C4'-P-C4' energy: -85.361 flat angles P-C4'-P energy: -55.356 tors. eta vs tors. theta energy: -117.823 Dist. restrs. and SS energy: 2.133 (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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1196.948528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.948528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.362288 (E_RNA) where: Base-Base interactions energy: -834.446 where: short stacking energy: -362.171 Base-Backbone interact. energy: -0.801 local terms energy: -365.115045 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -70.937 flat angles C4'-P-C4' energy: -79.500 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -104.396 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1130.847383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.847383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.442861 (E_RNA) where: Base-Base interactions energy: -778.833 where: short stacking energy: -333.975 Base-Backbone interact. energy: 0.211 local terms energy: -356.820349 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -102.780 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1101.917476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.917476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.317881 (E_RNA) where: Base-Base interactions energy: -770.972 where: short stacking energy: -334.246 Base-Backbone interact. energy: 0.635 local terms energy: -332.981211 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -72.011 flat angles P-C4'-P energy: -56.121 tors. eta vs tors. theta energy: -94.997 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1055.394551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.394551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.652249 (E_RNA) where: Base-Base interactions energy: -729.619 where: short stacking energy: -293.037 Base-Backbone interact. energy: 0.971 local terms energy: -334.003739 where: bonds (distance) C4'-P energy: -70.141 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -89.909 Dist. restrs. and SS energy: 7.258 (S_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: 94 Temperature: 1.250000 Total energy: -942.850319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.850319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.580708 (E_RNA) where: Base-Base interactions energy: -667.713 where: short stacking energy: -283.686 Base-Backbone interact. energy: -0.686 local terms energy: -285.182082 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -66.501 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: 10.730 (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: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -915.316075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.316075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.861289 (E_RNA) where: Base-Base interactions energy: -628.430 where: short stacking energy: -254.961 Base-Backbone interact. energy: -2.165 local terms energy: -291.266779 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -59.142 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 6.545 (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: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -865.274075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.214474 (E_RNA) where: Base-Base interactions energy: -597.329 where: short stacking energy: -268.083 Base-Backbone interact. energy: -1.232 local terms energy: -286.652739 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 19.940 (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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1280.831723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.831723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.442868 (E_RNA) where: Base-Base interactions energy: -865.519 where: short stacking energy: -370.737 Base-Backbone interact. energy: -1.526 local terms energy: -415.397849 where: bonds (distance) C4'-P energy: -68.686 bonds (distance) P-C4' energy: -85.715 flat angles C4'-P-C4' energy: -84.094 flat angles P-C4'-P energy: -63.238 tors. eta vs tors. theta energy: -113.664 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1254.282327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.282327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.769736 (E_RNA) where: Base-Base interactions energy: -859.043 where: short stacking energy: -384.692 Base-Backbone interact. energy: -1.540 local terms energy: -396.186636 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -76.585 flat angles C4'-P-C4' energy: -86.021 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -117.852 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1235.504971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.504971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.287044 (E_RNA) where: Base-Base interactions energy: -855.300 where: short stacking energy: -388.357 Base-Backbone interact. energy: -1.922 local terms energy: -381.064981 where: bonds (distance) C4'-P energy: -62.426 bonds (distance) P-C4' energy: -71.117 flat angles C4'-P-C4' energy: -80.232 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -117.446 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1191.399926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.399926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.723554 (E_RNA) where: Base-Base interactions energy: -819.252 where: short stacking energy: -366.127 Base-Backbone interact. energy: 1.031 local terms energy: -375.502973 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -108.587 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1130.814682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.814682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.081526 (E_RNA) where: Base-Base interactions energy: -779.942 where: short stacking energy: -349.037 Base-Backbone interact. energy: 5.285 local terms energy: -359.424409 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -74.304 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -102.953 Dist. restrs. and SS energy: 3.267 (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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1068.238685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.238685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.116107 (E_RNA) where: Base-Base interactions energy: -730.249 where: short stacking energy: -301.679 Base-Backbone interact. energy: 1.251 local terms energy: -348.118231 where: bonds (distance) C4'-P energy: -67.652 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -76.646 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -85.898 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1076.172350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.172350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.941623 (E_RNA) where: Base-Base interactions energy: -736.271 where: short stacking energy: -312.690 Base-Backbone interact. energy: 3.351 local terms energy: -345.022409 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -57.901 tors. eta vs tors. theta energy: -96.009 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -946.340461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.340461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.785097 (E_RNA) where: Base-Base interactions energy: -651.105 where: short stacking energy: -270.248 Base-Backbone interact. energy: -0.183 local terms energy: -308.497939 where: bonds (distance) C4'-P energy: -59.365 bonds (distance) P-C4' energy: -61.254 flat angles C4'-P-C4' energy: -66.302 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 13.445 (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: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -908.731328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.731328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.890256 (E_RNA) where: Base-Base interactions energy: -612.423 where: short stacking energy: -262.542 Base-Backbone interact. energy: -1.789 local terms energy: -306.678249 where: bonds (distance) C4'-P energy: -62.238 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -73.868 Dist. restrs. and SS energy: 12.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -900.578019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.578019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.476183 (E_RNA) where: Base-Base interactions energy: -621.573 where: short stacking energy: -265.763 Base-Backbone interact. energy: -1.213 local terms energy: -294.690657 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: 16.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1288.581143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.581143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.468537 (E_RNA) where: Base-Base interactions energy: -873.169 where: short stacking energy: -387.117 Base-Backbone interact. energy: 0.072 local terms energy: -418.371318 where: bonds (distance) C4'-P energy: -68.159 bonds (distance) P-C4' energy: -85.276 flat angles C4'-P-C4' energy: -88.235 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -118.471 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1262.078332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.078332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.037462 (E_RNA) where: Base-Base interactions energy: -866.767 where: short stacking energy: -385.748 Base-Backbone interact. energy: -0.682 local terms energy: -397.589310 where: bonds (distance) C4'-P energy: -67.493 bonds (distance) P-C4' energy: -75.419 flat angles C4'-P-C4' energy: -86.862 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -113.889 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1234.730781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.730781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.229510 (E_RNA) where: Base-Base interactions energy: -845.342 where: short stacking energy: -383.770 Base-Backbone interact. energy: -1.389 local terms energy: -390.498537 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -84.750 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -114.822 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1200.805250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.805250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.245482 (E_RNA) where: Base-Base interactions energy: -823.384 where: short stacking energy: -363.688 Base-Backbone interact. energy: 0.697 local terms energy: -379.558553 where: bonds (distance) C4'-P energy: -69.189 bonds (distance) P-C4' energy: -67.195 flat angles C4'-P-C4' energy: -77.592 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -112.459 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1111.028090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.028090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.028302 (E_RNA) where: Base-Base interactions energy: -775.581 where: short stacking energy: -321.157 Base-Backbone interact. energy: -2.721 local terms energy: -338.726675 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -75.541 flat angles C4'-P-C4' energy: -76.502 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -87.832 Dist. restrs. and SS energy: 6.000 (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: 96 Temperature: 1.150000 Total energy: -1078.303080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.303080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.467640 (E_RNA) where: Base-Base interactions energy: -746.826 where: short stacking energy: -315.982 Base-Backbone interact. energy: 1.546 local terms energy: -342.187551 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -89.587 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1074.701355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.701355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.511687 (E_RNA) where: Base-Base interactions energy: -729.128 where: short stacking energy: -317.928 Base-Backbone interact. energy: 1.691 local terms energy: -350.074873 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -74.190 flat angles C4'-P-C4' energy: -79.438 flat angles P-C4'-P energy: -57.097 tors. eta vs tors. theta energy: -84.480 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -959.102272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.102272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.809381 (E_RNA) where: Base-Base interactions energy: -659.774 where: short stacking energy: -278.769 Base-Backbone interact. energy: -0.769 local terms energy: -318.265753 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -67.518 flat angles C4'-P-C4' energy: -68.952 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -81.783 Dist. restrs. and SS energy: 19.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -920.071634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.071634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.682961 (E_RNA) where: Base-Base interactions energy: -619.446 where: short stacking energy: -256.890 Base-Backbone interact. energy: -1.461 local terms energy: -311.776015 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -71.802 flat angles C4'-P-C4' energy: -69.802 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -72.468 Dist. restrs. and SS energy: 12.611 (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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -874.535569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.535569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.147130 (E_RNA) where: Base-Base interactions energy: -594.093 where: short stacking energy: -250.968 Base-Backbone interact. energy: 0.277 local terms energy: -294.330312 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 13.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1283.541082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.541082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.061498 (E_RNA) where: Base-Base interactions energy: -865.182 where: short stacking energy: -395.003 Base-Backbone interact. energy: -1.961 local terms energy: -418.919149 where: bonds (distance) C4'-P energy: -77.744 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -94.327 flat angles P-C4'-P energy: -60.555 tors. eta vs tors. theta energy: -117.059 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1240.419940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.419940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.347140 (E_RNA) where: Base-Base interactions energy: -842.507 where: short stacking energy: -382.099 Base-Backbone interact. energy: -0.565 local terms energy: -400.275375 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -76.724 flat angles C4'-P-C4' energy: -83.972 flat angles P-C4'-P energy: -57.919 tors. eta vs tors. theta energy: -115.658 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1247.387434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.387434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.574413 (E_RNA) where: Base-Base interactions energy: -850.725 where: short stacking energy: -394.760 Base-Backbone interact. energy: -0.288 local terms energy: -399.561998 where: bonds (distance) C4'-P energy: -72.950 bonds (distance) P-C4' energy: -76.678 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -120.570 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1195.445525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.445525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.818513 (E_RNA) where: Base-Base interactions energy: -807.994 where: short stacking energy: -360.953 Base-Backbone interact. energy: -0.899 local terms energy: -388.925165 where: bonds (distance) C4'-P energy: -74.114 bonds (distance) P-C4' energy: -65.655 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -114.115 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1113.239333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.239333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.490629 (E_RNA) where: Base-Base interactions energy: -760.902 where: short stacking energy: -326.873 Base-Backbone interact. energy: -0.596 local terms energy: -356.992516 where: bonds (distance) C4'-P energy: -64.291 bonds (distance) P-C4' energy: -69.625 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -90.509 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1110.417155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.417155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.634137 (E_RNA) where: Base-Base interactions energy: -739.921 where: short stacking energy: -309.085 Base-Backbone interact. energy: -0.897 local terms energy: -374.816436 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -77.383 flat angles C4'-P-C4' energy: -71.526 flat angles P-C4'-P energy: -63.407 tors. eta vs tors. theta energy: -89.461 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1044.990387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.990387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.738062 (E_RNA) where: Base-Base interactions energy: -724.892 where: short stacking energy: -320.490 Base-Backbone interact. energy: 0.711 local terms energy: -333.557262 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -58.522 tors. eta vs tors. theta energy: -93.518 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -957.154044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.154044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.810062 (E_RNA) where: Base-Base interactions energy: -645.776 where: short stacking energy: -266.216 Base-Backbone interact. energy: -2.291 local terms energy: -319.743781 where: bonds (distance) C4'-P energy: -69.365 bonds (distance) P-C4' energy: -76.821 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -66.636 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -922.014027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.014027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.359378 (E_RNA) where: Base-Base interactions energy: -620.125 where: short stacking energy: -267.359 Base-Backbone interact. energy: 0.307 local terms energy: -311.541119 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 9.345 (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: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -898.988094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.988094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.975477 (E_RNA) where: Base-Base interactions energy: -619.234 where: short stacking energy: -274.388 Base-Backbone interact. energy: -1.723 local terms energy: -295.018203 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: 16.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1289.338032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.338032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.196913 (E_RNA) where: Base-Base interactions energy: -851.717 where: short stacking energy: -397.632 Base-Backbone interact. energy: -1.819 local terms energy: -438.661567 where: bonds (distance) C4'-P energy: -81.301 bonds (distance) P-C4' energy: -86.565 flat angles C4'-P-C4' energy: -92.198 flat angles P-C4'-P energy: -63.498 tors. eta vs tors. theta energy: -115.100 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1247.739555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.739555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.482477 (E_RNA) where: Base-Base interactions energy: -842.264 where: short stacking energy: -380.198 Base-Backbone interact. energy: 0.525 local terms energy: -409.744025 where: bonds (distance) C4'-P energy: -77.020 bonds (distance) P-C4' energy: -73.773 flat angles C4'-P-C4' energy: -89.637 flat angles P-C4'-P energy: -57.365 tors. eta vs tors. theta energy: -111.950 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1214.925444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.925444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.505596 (E_RNA) where: Base-Base interactions energy: -832.317 where: short stacking energy: -377.410 Base-Backbone interact. energy: 0.050 local terms energy: -384.237963 where: bonds (distance) C4'-P energy: -80.687 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -107.640 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1197.041830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.041830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.417109 (E_RNA) where: Base-Base interactions energy: -839.147 where: short stacking energy: -367.954 Base-Backbone interact. energy: -0.250 local terms energy: -361.020188 where: bonds (distance) C4'-P energy: -64.590 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -72.349 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -113.317 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1100.448117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.448117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.929041 (E_RNA) where: Base-Base interactions energy: -770.727 where: short stacking energy: -328.940 Base-Backbone interact. energy: -0.778 local terms energy: -332.423252 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -66.874 flat angles C4'-P-C4' energy: -73.492 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -87.795 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1063.989521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.989521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.401176 (E_RNA) where: Base-Base interactions energy: -728.373 where: short stacking energy: -312.220 Base-Backbone interact. energy: -0.652 local terms energy: -343.376126 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -77.564 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -97.267 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1059.959211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.959211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.274464 (E_RNA) where: Base-Base interactions energy: -718.667 where: short stacking energy: -294.339 Base-Backbone interact. energy: -1.862 local terms energy: -349.746156 where: bonds (distance) C4'-P energy: -67.179 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -82.418 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -91.044 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -962.328801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.328801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.215113 (E_RNA) where: Base-Base interactions energy: -678.637 where: short stacking energy: -282.846 Base-Backbone interact. energy: -0.833 local terms energy: -290.745029 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -68.348 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -952.014980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.014980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.121636 (E_RNA) where: Base-Base interactions energy: -651.131 where: short stacking energy: -274.637 Base-Backbone interact. energy: 1.461 local terms energy: -310.451337 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -49.791 tors. eta vs tors. theta energy: -71.060 Dist. restrs. and SS energy: 8.107 (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: 98 Temperature: 1.350000 Total energy: -886.359538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.359538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.944935 (E_RNA) where: Base-Base interactions energy: -617.083 where: short stacking energy: -262.603 Base-Backbone interact. energy: 1.636 local terms energy: -289.497761 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -74.765 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 18.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1275.220508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.220508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.999586 (E_RNA) where: Base-Base interactions energy: -876.832 where: short stacking energy: -388.328 Base-Backbone interact. energy: -2.692 local terms energy: -399.475314 where: bonds (distance) C4'-P energy: -70.681 bonds (distance) P-C4' energy: -74.424 flat angles C4'-P-C4' energy: -79.581 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -117.680 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1246.511800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.511800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.761425 (E_RNA) where: Base-Base interactions energy: -830.197 where: short stacking energy: -378.188 Base-Backbone interact. energy: -2.556 local terms energy: -416.008446 where: bonds (distance) C4'-P energy: -77.134 bonds (distance) P-C4' energy: -80.997 flat angles C4'-P-C4' energy: -86.764 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -117.978 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1225.973561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.973561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.232145 (E_RNA) where: Base-Base interactions energy: -827.398 where: short stacking energy: -378.821 Base-Backbone interact. energy: -1.349 local terms energy: -399.485680 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -73.949 flat angles C4'-P-C4' energy: -84.662 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -115.610 Dist. restrs. and SS energy: 2.259 (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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1200.512265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.512265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.547334 (E_RNA) where: Base-Base interactions energy: -821.737 where: short stacking energy: -339.238 Base-Backbone interact. energy: -0.076 local terms energy: -380.734240 where: bonds (distance) C4'-P energy: -67.541 bonds (distance) P-C4' energy: -76.221 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -55.016 tors. eta vs tors. theta energy: -108.092 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1134.677292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.677292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.059022 (E_RNA) where: Base-Base interactions energy: -760.574 where: short stacking energy: -329.773 Base-Backbone interact. energy: 0.681 local terms energy: -378.165831 where: bonds (distance) C4'-P energy: -71.425 bonds (distance) P-C4' energy: -74.931 flat angles C4'-P-C4' energy: -75.449 flat angles P-C4'-P energy: -51.951 tors. eta vs tors. theta energy: -104.410 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1074.335278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.335278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.687310 (E_RNA) where: Base-Base interactions energy: -745.207 where: short stacking energy: -326.962 Base-Backbone interact. energy: -1.348 local terms energy: -339.132219 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -77.263 flat angles C4'-P-C4' energy: -68.479 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -97.344 Dist. restrs. and SS energy: 11.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1048.889669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.889669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.090429 (E_RNA) where: Base-Base interactions energy: -724.457 where: short stacking energy: -306.120 Base-Backbone interact. energy: 0.162 local terms energy: -331.795143 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -78.677 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -90.844 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -978.338159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.338159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.211253 (E_RNA) where: Base-Base interactions energy: -670.205 where: short stacking energy: -285.487 Base-Backbone interact. energy: 0.449 local terms energy: -315.454587 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -73.090 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -83.962 Dist. restrs. and SS energy: 6.873 (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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -942.135533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.135533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.903431 (E_RNA) where: Base-Base interactions energy: -634.820 where: short stacking energy: -288.008 Base-Backbone interact. energy: -3.061 local terms energy: -312.022469 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -67.437 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -82.314 Dist. restrs. and SS energy: 7.768 (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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -917.832027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.832027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.267381 (E_RNA) where: Base-Base interactions energy: -643.728 where: short stacking energy: -278.768 Base-Backbone interact. energy: -0.364 local terms energy: -283.175433 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -73.264 Dist. restrs. and SS energy: 9.435 (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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1286.763631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.763631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.818247 (E_RNA) where: Base-Base interactions energy: -865.698 where: short stacking energy: -396.869 Base-Backbone interact. energy: -0.413 local terms energy: -423.707610 where: bonds (distance) C4'-P energy: -79.047 bonds (distance) P-C4' energy: -74.450 flat angles C4'-P-C4' energy: -96.830 flat angles P-C4'-P energy: -59.445 tors. eta vs tors. theta energy: -113.936 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1252.446170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.446170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.233049 (E_RNA) where: Base-Base interactions energy: -851.015 where: short stacking energy: -370.841 Base-Backbone interact. energy: 0.715 local terms energy: -404.933123 where: bonds (distance) C4'-P energy: -66.183 bonds (distance) P-C4' energy: -78.690 flat angles C4'-P-C4' energy: -88.740 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -118.321 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1226.279300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.279300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.776486 (E_RNA) where: Base-Base interactions energy: -835.880 where: short stacking energy: -365.279 Base-Backbone interact. energy: -0.931 local terms energy: -391.965130 where: bonds (distance) C4'-P energy: -76.268 bonds (distance) P-C4' energy: -71.466 flat angles C4'-P-C4' energy: -75.124 flat angles P-C4'-P energy: -62.117 tors. eta vs tors. theta energy: -106.991 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1183.543340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.543340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.832570 (E_RNA) where: Base-Base interactions energy: -804.448 where: short stacking energy: -351.785 Base-Backbone interact. energy: -0.299 local terms energy: -382.085865 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -82.575 flat angles P-C4'-P energy: -59.169 tors. eta vs tors. theta energy: -103.276 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1097.722405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.722405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.084330 (E_RNA) where: Base-Base interactions energy: -735.815 where: short stacking energy: -308.623 Base-Backbone interact. energy: -0.261 local terms energy: -367.008525 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -52.991 tors. eta vs tors. theta energy: -100.984 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1114.320123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.320123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.537666 (E_RNA) where: Base-Base interactions energy: -774.085 where: short stacking energy: -322.780 Base-Backbone interact. energy: 0.466 local terms energy: -342.918295 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -75.891 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -90.435 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1085.166084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.166084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.019222 (E_RNA) where: Base-Base interactions energy: -776.806 where: short stacking energy: -347.576 Base-Backbone interact. energy: -0.948 local terms energy: -311.265109 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -63.007 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -96.190 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -990.305490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.305490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.446823 (E_RNA) where: Base-Base interactions energy: -696.760 where: short stacking energy: -310.101 Base-Backbone interact. energy: 0.175 local terms energy: -302.861597 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -73.449 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -84.147 Dist. restrs. and SS energy: 9.141 (S_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: 100 Temperature: 1.300000 Total energy: -939.773800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.773800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.652411 (E_RNA) where: Base-Base interactions energy: -649.339 where: short stacking energy: -265.932 Base-Backbone interact. energy: -1.121 local terms energy: -300.191949 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: 10.879 (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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -912.089472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.089472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.693073 (E_RNA) where: Base-Base interactions energy: -627.296 where: short stacking energy: -264.773 Base-Backbone interact. energy: -1.898 local terms energy: -291.499170 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -76.256 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -75.243 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1310.381324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.381324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.561586 (E_RNA) where: Base-Base interactions energy: -894.273 where: short stacking energy: -415.660 Base-Backbone interact. energy: -1.108 local terms energy: -418.180138 where: bonds (distance) C4'-P energy: -81.145 bonds (distance) P-C4' energy: -81.135 flat angles C4'-P-C4' energy: -87.652 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -119.664 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1252.629915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.629915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.153768 (E_RNA) where: Base-Base interactions energy: -838.230 where: short stacking energy: -384.981 Base-Backbone interact. energy: -2.045 local terms energy: -414.879321 where: bonds (distance) C4'-P energy: -68.324 bonds (distance) P-C4' energy: -79.711 flat angles C4'-P-C4' energy: -82.984 flat angles P-C4'-P energy: -61.065 tors. eta vs tors. theta energy: -122.795 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1220.100115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.100115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.270654 (E_RNA) where: Base-Base interactions energy: -826.059 where: short stacking energy: -362.183 Base-Backbone interact. energy: -1.296 local terms energy: -394.915629 where: bonds (distance) C4'-P energy: -63.520 bonds (distance) P-C4' energy: -74.768 flat angles C4'-P-C4' energy: -81.773 flat angles P-C4'-P energy: -60.858 tors. eta vs tors. theta energy: -113.996 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1195.630709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.630709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.797708 (E_RNA) where: Base-Base interactions energy: -814.108 where: short stacking energy: -354.892 Base-Backbone interact. energy: -0.780 local terms energy: -382.909443 where: bonds (distance) C4'-P energy: -74.674 bonds (distance) P-C4' energy: -71.401 flat angles C4'-P-C4' energy: -70.414 flat angles P-C4'-P energy: -55.996 tors. eta vs tors. theta energy: -110.425 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1104.159642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.159642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.739778 (E_RNA) where: Base-Base interactions energy: -775.306 where: short stacking energy: -331.217 Base-Backbone interact. energy: 0.181 local terms energy: -335.614877 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -66.221 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -93.556 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1084.361700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.361700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.586133 (E_RNA) where: Base-Base interactions energy: -748.792 where: short stacking energy: -333.647 Base-Backbone interact. energy: -0.992 local terms energy: -337.802244 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -55.089 tors. eta vs tors. theta energy: -91.541 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1067.896705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.896705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.891602 (E_RNA) where: Base-Base interactions energy: -725.774 where: short stacking energy: -309.319 Base-Backbone interact. energy: -0.322 local terms energy: -348.795147 where: bonds (distance) C4'-P energy: -68.043 bonds (distance) P-C4' energy: -70.702 flat angles C4'-P-C4' energy: -69.154 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -92.514 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -995.597208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.597208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.501317 (E_RNA) where: Base-Base interactions energy: -684.993 where: short stacking energy: -297.421 Base-Backbone interact. energy: 5.945 local terms energy: -320.453104 where: bonds (distance) C4'-P energy: -63.589 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -69.874 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -85.503 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -925.653387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.653387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.359186 (E_RNA) where: Base-Base interactions energy: -643.888 where: short stacking energy: -270.544 Base-Backbone interact. energy: -0.176 local terms energy: -292.295450 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -889.421918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.307951 (E_RNA) where: Base-Base interactions energy: -620.203 where: short stacking energy: -251.941 Base-Backbone interact. energy: -1.237 local terms energy: -282.867844 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -66.909 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 14.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1291.218030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.218030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.879750 (E_RNA) where: Base-Base interactions energy: -887.198 where: short stacking energy: -392.926 Base-Backbone interact. energy: -1.818 local terms energy: -405.863406 where: bonds (distance) C4'-P energy: -68.597 bonds (distance) P-C4' energy: -77.845 flat angles C4'-P-C4' energy: -81.793 flat angles P-C4'-P energy: -57.815 tors. eta vs tors. theta energy: -119.814 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1247.981342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.981342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.742248 (E_RNA) where: Base-Base interactions energy: -844.985 where: short stacking energy: -388.466 Base-Backbone interact. energy: 1.364 local terms energy: -408.121951 where: bonds (distance) C4'-P energy: -72.179 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -57.914 tors. eta vs tors. theta energy: -118.737 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1249.858481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.858481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.087787 (E_RNA) where: Base-Base interactions energy: -839.424 where: short stacking energy: -365.707 Base-Backbone interact. energy: -1.091 local terms energy: -411.573295 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -78.302 flat angles C4'-P-C4' energy: -79.305 flat angles P-C4'-P energy: -63.305 tors. eta vs tors. theta energy: -116.567 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1189.762110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.762110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.515996 (E_RNA) where: Base-Base interactions energy: -800.810 where: short stacking energy: -355.849 Base-Backbone interact. energy: -1.152 local terms energy: -389.553749 where: bonds (distance) C4'-P energy: -76.148 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -71.382 flat angles P-C4'-P energy: -63.726 tors. eta vs tors. theta energy: -108.322 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1101.258121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.258121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.389595 (E_RNA) where: Base-Base interactions energy: -748.922 where: short stacking energy: -319.187 Base-Backbone interact. energy: 0.408 local terms energy: -357.874989 where: bonds (distance) C4'-P energy: -57.750 bonds (distance) P-C4' energy: -71.458 flat angles C4'-P-C4' energy: -77.917 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -95.019 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1071.431888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.431888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.010026 (E_RNA) where: Base-Base interactions energy: -748.295 where: short stacking energy: -308.474 Base-Backbone interact. energy: -0.279 local terms energy: -327.436816 where: bonds (distance) C4'-P energy: -67.717 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -75.325 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -85.977 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1057.762005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.762005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.125471 (E_RNA) where: Base-Base interactions energy: -716.150 where: short stacking energy: -309.093 Base-Backbone interact. energy: 1.849 local terms energy: -348.824391 where: bonds (distance) C4'-P energy: -65.320 bonds (distance) P-C4' energy: -70.946 flat angles C4'-P-C4' energy: -68.905 flat angles P-C4'-P energy: -48.974 tors. eta vs tors. theta energy: -94.679 Dist. restrs. and SS energy: 5.363 (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: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -987.077760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.077760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.796854 (E_RNA) where: Base-Base interactions energy: -669.098 where: short stacking energy: -283.221 Base-Backbone interact. energy: -2.062 local terms energy: -327.636399 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -77.423 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: 11.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -951.598018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.598018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.455831 (E_RNA) where: Base-Base interactions energy: -632.118 where: short stacking energy: -264.627 Base-Backbone interact. energy: -0.999 local terms energy: -328.338369 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -74.409 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -52.430 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: 9.858 (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: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -896.545405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.545405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.918515 (E_RNA) where: Base-Base interactions energy: -611.080 where: short stacking energy: -262.110 Base-Backbone interact. energy: 1.982 local terms energy: -299.820032 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: 12.373 (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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1306.306269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.306269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.348201 (E_RNA) where: Base-Base interactions energy: -875.879 where: short stacking energy: -402.253 Base-Backbone interact. energy: -1.938 local terms energy: -432.531227 where: bonds (distance) C4'-P energy: -79.242 bonds (distance) P-C4' energy: -78.865 flat angles C4'-P-C4' energy: -87.253 flat angles P-C4'-P energy: -63.181 tors. eta vs tors. theta energy: -123.991 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1264.970659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.970659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.071291 (E_RNA) where: Base-Base interactions energy: -851.521 where: short stacking energy: -373.583 Base-Backbone interact. energy: 0.981 local terms energy: -417.530997 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -66.929 flat angles C4'-P-C4' energy: -88.152 flat angles P-C4'-P energy: -66.673 tors. eta vs tors. theta energy: -124.968 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1233.959520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.959520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.259384 (E_RNA) where: Base-Base interactions energy: -830.872 where: short stacking energy: -375.688 Base-Backbone interact. energy: 0.692 local terms energy: -406.079452 where: bonds (distance) C4'-P energy: -69.056 bonds (distance) P-C4' energy: -70.954 flat angles C4'-P-C4' energy: -79.813 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -121.257 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1197.161665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.161665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.277811 (E_RNA) where: Base-Base interactions energy: -798.235 where: short stacking energy: -352.042 Base-Backbone interact. energy: -1.330 local terms energy: -400.712500 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -75.170 flat angles C4'-P-C4' energy: -81.405 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -111.731 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1095.030441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.030441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.495965 (E_RNA) where: Base-Base interactions energy: -756.027 where: short stacking energy: -329.483 Base-Backbone interact. energy: -0.886 local terms energy: -344.583330 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -70.556 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -98.314 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1095.723641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.723641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.803273 (E_RNA) where: Base-Base interactions energy: -757.581 where: short stacking energy: -313.995 Base-Backbone interact. energy: -1.410 local terms energy: -343.811973 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -72.236 flat angles C4'-P-C4' energy: -73.664 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1059.727284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.727284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.544110 (E_RNA) where: Base-Base interactions energy: -727.745 where: short stacking energy: -315.162 Base-Backbone interact. energy: -2.545 local terms energy: -337.254071 where: bonds (distance) C4'-P energy: -70.565 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -73.418 flat angles P-C4'-P energy: -52.836 tors. eta vs tors. theta energy: -92.246 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -969.111551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.111551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.341334 (E_RNA) where: Base-Base interactions energy: -659.753 where: short stacking energy: -285.636 Base-Backbone interact. energy: -0.028 local terms energy: -314.560309 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -50.765 tors. eta vs tors. theta energy: -84.954 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -926.619594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.619594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.646321 (E_RNA) where: Base-Base interactions energy: -639.371 where: short stacking energy: -261.075 Base-Backbone interact. energy: -1.476 local terms energy: -300.798542 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -74.039 Dist. restrs. and SS energy: 15.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -814.767692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.767692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.243989 (E_RNA) where: Base-Base interactions energy: -570.990 where: short stacking energy: -236.117 Base-Backbone interact. energy: -2.866 local terms energy: -262.388434 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 21.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1296.027407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.027407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.479709 (E_RNA) where: Base-Base interactions energy: -880.302 where: short stacking energy: -400.917 Base-Backbone interact. energy: 0.383 local terms energy: -419.560487 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -82.235 flat angles C4'-P-C4' energy: -92.616 flat angles P-C4'-P energy: -60.607 tors. eta vs tors. theta energy: -121.371 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1266.370733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.370733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.547412 (E_RNA) where: Base-Base interactions energy: -864.361 where: short stacking energy: -392.165 Base-Backbone interact. energy: -0.945 local terms energy: -403.241288 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -70.859 flat angles C4'-P-C4' energy: -90.965 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -117.887 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1219.508739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.508739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.952443 (E_RNA) where: Base-Base interactions energy: -835.814 where: short stacking energy: -383.351 Base-Backbone interact. energy: -0.084 local terms energy: -385.054795 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -81.415 flat angles P-C4'-P energy: -57.826 tors. eta vs tors. theta energy: -114.764 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1178.284801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.284801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.606883 (E_RNA) where: Base-Base interactions energy: -818.695 where: short stacking energy: -362.986 Base-Backbone interact. energy: -0.303 local terms energy: -361.609099 where: bonds (distance) C4'-P energy: -71.126 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -77.802 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -106.819 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1124.709358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.709358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.186951 (E_RNA) where: Base-Base interactions energy: -764.179 where: short stacking energy: -325.637 Base-Backbone interact. energy: -2.736 local terms energy: -363.271782 where: bonds (distance) C4'-P energy: -72.526 bonds (distance) P-C4' energy: -71.741 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -87.942 Dist. restrs. and SS energy: 5.478 (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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1075.588260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.588260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.534150 (E_RNA) where: Base-Base interactions energy: -719.777 where: short stacking energy: -304.771 Base-Backbone interact. energy: 1.918 local terms energy: -363.675389 where: bonds (distance) C4'-P energy: -70.288 bonds (distance) P-C4' energy: -69.166 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -96.176 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1047.546277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.546277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.726047 (E_RNA) where: Base-Base interactions energy: -722.055 where: short stacking energy: -290.827 Base-Backbone interact. energy: -0.042 local terms energy: -332.628177 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -83.886 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -81.477 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -955.189304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.189304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.146934 (E_RNA) where: Base-Base interactions energy: -668.769 where: short stacking energy: -294.533 Base-Backbone interact. energy: -1.340 local terms energy: -294.037220 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -79.287 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -893.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.480791 (E_RNA) where: Base-Base interactions energy: -605.920 where: short stacking energy: -261.841 Base-Backbone interact. energy: -1.897 local terms energy: -299.663629 where: bonds (distance) C4'-P energy: -63.918 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -68.573 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -74.946 Dist. restrs. and SS energy: 13.879 (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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -890.489633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.489633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.879063 (E_RNA) where: Base-Base interactions energy: -611.046 where: short stacking energy: -247.365 Base-Backbone interact. energy: -1.443 local terms energy: -292.390291 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -71.237 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 14.389 (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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1288.553684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.553684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.376135 (E_RNA) where: Base-Base interactions energy: -885.356 where: short stacking energy: -397.187 Base-Backbone interact. energy: -0.697 local terms energy: -405.323195 where: bonds (distance) C4'-P energy: -62.816 bonds (distance) P-C4' energy: -76.793 flat angles C4'-P-C4' energy: -85.791 flat angles P-C4'-P energy: -64.752 tors. eta vs tors. theta energy: -115.170 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1268.719682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.719682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.864692 (E_RNA) where: Base-Base interactions energy: -858.824 where: short stacking energy: -388.827 Base-Backbone interact. energy: -0.679 local terms energy: -412.362084 where: bonds (distance) C4'-P energy: -73.702 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -91.402 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -114.701 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1239.178130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.178130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.864521 (E_RNA) where: Base-Base interactions energy: -837.894 where: short stacking energy: -368.354 Base-Backbone interact. energy: -2.366 local terms energy: -401.604720 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -76.255 flat angles C4'-P-C4' energy: -85.227 flat angles P-C4'-P energy: -57.935 tors. eta vs tors. theta energy: -110.188 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1198.736584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.736584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.143320 (E_RNA) where: Base-Base interactions energy: -827.077 where: short stacking energy: -366.614 Base-Backbone interact. energy: -0.249 local terms energy: -374.817883 where: bonds (distance) C4'-P energy: -63.739 bonds (distance) P-C4' energy: -77.416 flat angles C4'-P-C4' energy: -74.383 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -113.300 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1101.630012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.630012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.341423 (E_RNA) where: Base-Base interactions energy: -739.877 where: short stacking energy: -298.219 Base-Backbone interact. energy: -0.996 local terms energy: -368.468006 where: bonds (distance) C4'-P energy: -75.408 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -86.342 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -90.844 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1094.248070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.248070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.322877 (E_RNA) where: Base-Base interactions energy: -753.229 where: short stacking energy: -314.005 Base-Backbone interact. energy: -2.236 local terms energy: -345.857519 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -75.221 flat angles C4'-P-C4' energy: -76.848 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: 7.075 (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: 105 Temperature: 1.200000 Total energy: -1059.610481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.610481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.351713 (E_RNA) where: Base-Base interactions energy: -734.917 where: short stacking energy: -343.774 Base-Backbone interact. energy: 0.338 local terms energy: -330.772555 where: bonds (distance) C4'-P energy: -67.134 bonds (distance) P-C4' energy: -64.670 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -96.995 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -942.863773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.863773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.646529 (E_RNA) where: Base-Base interactions energy: -632.856 where: short stacking energy: -267.107 Base-Backbone interact. energy: -0.195 local terms energy: -324.595573 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -81.191 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -74.519 Dist. restrs. and SS energy: 14.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -970.170988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.170988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.131118 (E_RNA) where: Base-Base interactions energy: -681.349 where: short stacking energy: -290.857 Base-Backbone interact. energy: -0.490 local terms energy: -298.291550 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -78.761 Dist. restrs. and SS energy: 9.960 (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: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -875.083362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.083362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.580695 (E_RNA) where: Base-Base interactions energy: -598.998 where: short stacking energy: -241.226 Base-Backbone interact. energy: -1.858 local terms energy: -281.724291 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: 7.497 (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: 106 Temperature: 0.900000 Total energy: -1280.904961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.904961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.087816 (E_RNA) where: Base-Base interactions energy: -863.953 where: short stacking energy: -391.730 Base-Backbone interact. energy: -0.648 local terms energy: -419.486239 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -72.875 flat angles C4'-P-C4' energy: -89.615 flat angles P-C4'-P energy: -61.693 tors. eta vs tors. theta energy: -120.804 Dist. restrs. and SS energy: 3.183 (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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1255.267369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.267369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.017410 (E_RNA) where: Base-Base interactions energy: -854.082 where: short stacking energy: -390.412 Base-Backbone interact. energy: -0.892 local terms energy: -403.042601 where: bonds (distance) C4'-P energy: -76.505 bonds (distance) P-C4' energy: -75.330 flat angles C4'-P-C4' energy: -84.997 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -112.614 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1238.947329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.947329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.453537 (E_RNA) where: Base-Base interactions energy: -855.806 where: short stacking energy: -384.892 Base-Backbone interact. energy: -1.034 local terms energy: -384.613338 where: bonds (distance) C4'-P energy: -74.572 bonds (distance) P-C4' energy: -69.685 flat angles C4'-P-C4' energy: -87.205 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -109.107 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1207.327789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.327789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.913647 (E_RNA) where: Base-Base interactions energy: -805.417 where: short stacking energy: -353.911 Base-Backbone interact. energy: -0.896 local terms energy: -403.601332 where: bonds (distance) C4'-P energy: -71.664 bonds (distance) P-C4' energy: -81.469 flat angles C4'-P-C4' energy: -86.863 flat angles P-C4'-P energy: -58.883 tors. eta vs tors. theta energy: -104.723 Dist. restrs. and SS energy: 2.586 (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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1109.561537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.561537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.881806 (E_RNA) where: Base-Base interactions energy: -762.028 where: short stacking energy: -341.941 Base-Backbone interact. energy: 4.064 local terms energy: -356.917916 where: bonds (distance) C4'-P energy: -67.188 bonds (distance) P-C4' energy: -68.188 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -95.544 Dist. restrs. and SS energy: 5.320 (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: 106 Temperature: 1.150000 Total energy: -1087.836912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.836912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.152280 (E_RNA) where: Base-Base interactions energy: -736.561 where: short stacking energy: -313.232 Base-Backbone interact. energy: 0.853 local terms energy: -359.444479 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -77.474 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -103.611 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1103.622972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.622972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.706967 (E_RNA) where: Base-Base interactions energy: -759.352 where: short stacking energy: -329.689 Base-Backbone interact. energy: 1.492 local terms energy: -349.846868 where: bonds (distance) C4'-P energy: -74.115 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -72.298 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -95.300 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -947.099642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.099642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.849489 (E_RNA) where: Base-Base interactions energy: -651.966 where: short stacking energy: -272.937 Base-Backbone interact. energy: -1.046 local terms energy: -301.836702 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -74.066 Dist. restrs. and SS energy: 7.750 (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: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -903.315751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.315751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.343526 (E_RNA) where: Base-Base interactions energy: -618.381 where: short stacking energy: -245.180 Base-Backbone interact. energy: 2.754 local terms energy: -300.716965 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -943.555232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.555232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.349090 (E_RNA) where: Base-Base interactions energy: -665.751 where: short stacking energy: -285.032 Base-Backbone interact. energy: -0.533 local terms energy: -290.065275 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -86.309 Dist. restrs. and SS energy: 12.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1300.653977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.653977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.785301 (E_RNA) where: Base-Base interactions energy: -887.901 where: short stacking energy: -397.974 Base-Backbone interact. energy: -0.499 local terms energy: -414.384930 where: bonds (distance) C4'-P energy: -72.985 bonds (distance) P-C4' energy: -70.057 flat angles C4'-P-C4' energy: -86.109 flat angles P-C4'-P energy: -59.737 tors. eta vs tors. theta energy: -125.496 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1269.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.345729 (E_RNA) where: Base-Base interactions energy: -867.536 where: short stacking energy: -395.356 Base-Backbone interact. energy: -0.808 local terms energy: -403.001527 where: bonds (distance) C4'-P energy: -69.201 bonds (distance) P-C4' energy: -75.278 flat angles C4'-P-C4' energy: -81.941 flat angles P-C4'-P energy: -57.476 tors. eta vs tors. theta energy: -119.106 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1232.683816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.683816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.507621 (E_RNA) where: Base-Base interactions energy: -840.715 where: short stacking energy: -385.787 Base-Backbone interact. energy: 0.807 local terms energy: -394.599935 where: bonds (distance) C4'-P energy: -70.740 bonds (distance) P-C4' energy: -71.581 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -63.639 tors. eta vs tors. theta energy: -118.157 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1214.279928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.279928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.870061 (E_RNA) where: Base-Base interactions energy: -830.687 where: short stacking energy: -363.216 Base-Backbone interact. energy: 0.851 local terms energy: -387.033249 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -75.924 flat angles C4'-P-C4' energy: -79.511 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -108.274 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1089.221042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.221042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.782183 (E_RNA) where: Base-Base interactions energy: -748.397 where: short stacking energy: -298.108 Base-Backbone interact. energy: -1.348 local terms energy: -347.037671 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -61.135 tors. eta vs tors. theta energy: -92.072 Dist. restrs. and SS energy: 7.561 (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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1101.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.815217 (E_RNA) where: Base-Base interactions energy: -785.071 where: short stacking energy: -346.479 Base-Backbone interact. energy: -1.220 local terms energy: -320.524149 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -99.392 Dist. restrs. and SS energy: 5.549 (S_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: 107 Temperature: 1.200000 Total energy: -1059.324019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.324019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.161481 (E_RNA) where: Base-Base interactions energy: -741.180 where: short stacking energy: -305.964 Base-Backbone interact. energy: -0.975 local terms energy: -321.006448 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -86.983 Dist. restrs. and SS energy: 3.837 (S_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: 107 Temperature: 1.250000 Total energy: -984.077387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.077387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.367356 (E_RNA) where: Base-Base interactions energy: -684.707 where: short stacking energy: -303.166 Base-Backbone interact. energy: -1.043 local terms energy: -309.617890 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -68.241 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -909.760429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.760429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.923265 (E_RNA) where: Base-Base interactions energy: -635.660 where: short stacking energy: -253.008 Base-Backbone interact. energy: -2.036 local terms energy: -287.227221 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -69.709 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 15.163 (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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -912.985901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.985901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.496592 (E_RNA) where: Base-Base interactions energy: -615.222 where: short stacking energy: -267.687 Base-Backbone interact. energy: 1.238 local terms energy: -310.512813 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -71.460 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: 11.511 (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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1291.044264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.044264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.036428 (E_RNA) where: Base-Base interactions energy: -877.265 where: short stacking energy: -401.704 Base-Backbone interact. energy: -1.212 local terms energy: -414.559306 where: bonds (distance) C4'-P energy: -65.058 bonds (distance) P-C4' energy: -77.058 flat angles C4'-P-C4' energy: -91.752 flat angles P-C4'-P energy: -55.551 tors. eta vs tors. theta energy: -125.140 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1263.788541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.788541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.033353 (E_RNA) where: Base-Base interactions energy: -886.252 where: short stacking energy: -396.035 Base-Backbone interact. energy: 0.110 local terms energy: -379.891205 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -82.697 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -122.263 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1234.724484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.724484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.408292 (E_RNA) where: Base-Base interactions energy: -829.225 where: short stacking energy: -382.214 Base-Backbone interact. energy: 0.846 local terms energy: -409.029482 where: bonds (distance) C4'-P energy: -75.588 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -84.990 flat angles P-C4'-P energy: -59.425 tors. eta vs tors. theta energy: -119.399 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1228.218797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.218797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.093782 (E_RNA) where: Base-Base interactions energy: -858.797 where: short stacking energy: -381.566 Base-Backbone interact. energy: -2.146 local terms energy: -370.151528 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -81.100 flat angles P-C4'-P energy: -59.079 tors. eta vs tors. theta energy: -110.702 Dist. restrs. and SS energy: 2.875 (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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1115.142061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.142061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.988837 (E_RNA) where: Base-Base interactions energy: -771.884 where: short stacking energy: -323.762 Base-Backbone interact. energy: 0.786 local terms energy: -350.891506 where: bonds (distance) C4'-P energy: -68.670 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -80.097 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -98.691 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1087.197568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.197568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.576087 (E_RNA) where: Base-Base interactions energy: -743.862 where: short stacking energy: -318.957 Base-Backbone interact. energy: -0.218 local terms energy: -349.496463 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -51.618 tors. eta vs tors. theta energy: -96.222 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1013.711078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.711078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.968350 (E_RNA) where: Base-Base interactions energy: -701.675 where: short stacking energy: -308.794 Base-Backbone interact. energy: -1.726 local terms energy: -323.568118 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -88.892 Dist. restrs. and SS energy: 13.257 (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: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1007.256102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.256102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.732521 (E_RNA) where: Base-Base interactions energy: -700.984 where: short stacking energy: -285.985 Base-Backbone interact. energy: -1.894 local terms energy: -309.854585 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -83.915 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -968.883228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.883228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.487739 (E_RNA) where: Base-Base interactions energy: -682.305 where: short stacking energy: -294.250 Base-Backbone interact. energy: -0.508 local terms energy: -294.674853 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -78.410 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -84.092 Dist. restrs. and SS energy: 8.605 (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: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -855.575487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.575487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.884969 (E_RNA) where: Base-Base interactions energy: -598.245 where: short stacking energy: -239.805 Base-Backbone interact. energy: 4.100 local terms energy: -275.739699 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 14.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1269.980894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.980894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.922604 (E_RNA) where: Base-Base interactions energy: -863.398 where: short stacking energy: -394.502 Base-Backbone interact. energy: -1.556 local terms energy: -407.968766 where: bonds (distance) C4'-P energy: -73.713 bonds (distance) P-C4' energy: -76.827 flat angles C4'-P-C4' energy: -88.711 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -109.451 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1255.171903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.171903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.317051 (E_RNA) where: Base-Base interactions energy: -859.038 where: short stacking energy: -373.474 Base-Backbone interact. energy: 0.792 local terms energy: -399.071249 where: bonds (distance) C4'-P energy: -76.388 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -85.875 flat angles P-C4'-P energy: -56.346 tors. eta vs tors. theta energy: -114.625 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1233.209827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.209827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.823809 (E_RNA) where: Base-Base interactions energy: -837.449 where: short stacking energy: -368.779 Base-Backbone interact. energy: -1.151 local terms energy: -397.223580 where: bonds (distance) C4'-P energy: -67.912 bonds (distance) P-C4' energy: -71.832 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -53.170 tors. eta vs tors. theta energy: -119.548 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1201.580361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.580361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.451963 (E_RNA) where: Base-Base interactions energy: -831.808 where: short stacking energy: -367.342 Base-Backbone interact. energy: -1.116 local terms energy: -370.527620 where: bonds (distance) C4'-P energy: -68.924 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -81.327 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -109.365 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1151.410730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.410730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.120885 (E_RNA) where: Base-Base interactions energy: -782.557 where: short stacking energy: -340.667 Base-Backbone interact. energy: -0.808 local terms energy: -372.755856 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -75.003 flat angles C4'-P-C4' energy: -74.959 flat angles P-C4'-P energy: -59.580 tors. eta vs tors. theta energy: -101.351 Dist. restrs. and SS energy: 4.710 (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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1076.154437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.154437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.416583 (E_RNA) where: Base-Base interactions energy: -737.813 where: short stacking energy: -325.861 Base-Backbone interact. energy: -1.237 local terms energy: -345.366676 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -70.480 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -94.819 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1011.608994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.608994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.274323 (E_RNA) where: Base-Base interactions energy: -696.824 where: short stacking energy: -288.446 Base-Backbone interact. energy: 3.480 local terms energy: -323.929439 where: bonds (distance) C4'-P energy: -63.374 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -938.123913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.123913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.844745 (E_RNA) where: Base-Base interactions energy: -615.392 where: short stacking energy: -258.126 Base-Backbone interact. energy: -1.336 local terms energy: -335.116116 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -83.983 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 13.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -968.944202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.944202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.607640 (E_RNA) where: Base-Base interactions energy: -653.480 where: short stacking energy: -284.022 Base-Backbone interact. energy: -0.953 local terms energy: -321.174647 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -80.826 Dist. restrs. and SS energy: 6.663 (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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -870.566312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.566312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.426909 (E_RNA) where: Base-Base interactions energy: -597.464 where: short stacking energy: -254.498 Base-Backbone interact. energy: 0.448 local terms energy: -288.410818 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -69.842 Dist. restrs. and SS energy: 14.861 (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: 110 Temperature: 0.900000 Total energy: -1276.831495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.831495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.133819 (E_RNA) where: Base-Base interactions energy: -876.350 where: short stacking energy: -389.851 Base-Backbone interact. energy: -0.651 local terms energy: -402.132628 where: bonds (distance) C4'-P energy: -68.862 bonds (distance) P-C4' energy: -80.545 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -60.730 tors. eta vs tors. theta energy: -109.275 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1276.181038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.181038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.092576 (E_RNA) where: Base-Base interactions energy: -875.699 where: short stacking energy: -394.495 Base-Backbone interact. energy: -2.405 local terms energy: -400.988851 where: bonds (distance) C4'-P energy: -78.089 bonds (distance) P-C4' energy: -65.260 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -58.059 tors. eta vs tors. theta energy: -119.021 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1261.470962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.470962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.184700 (E_RNA) where: Base-Base interactions energy: -848.569 where: short stacking energy: -386.540 Base-Backbone interact. energy: 0.252 local terms energy: -415.867229 where: bonds (distance) C4'-P energy: -70.834 bonds (distance) P-C4' energy: -71.357 flat angles C4'-P-C4' energy: -92.551 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -122.158 Dist. restrs. and SS energy: 2.714 (S_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: 110 Temperature: 1.050000 Total energy: -1191.578805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.578805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.275779 (E_RNA) where: Base-Base interactions energy: -814.119 where: short stacking energy: -377.059 Base-Backbone interact. energy: -2.130 local terms energy: -377.026883 where: bonds (distance) C4'-P energy: -64.172 bonds (distance) P-C4' energy: -67.017 flat angles C4'-P-C4' energy: -80.340 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -113.507 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1134.896124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.896124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.813146 (E_RNA) where: Base-Base interactions energy: -784.545 where: short stacking energy: -343.716 Base-Backbone interact. energy: -1.726 local terms energy: -352.541746 where: bonds (distance) C4'-P energy: -74.826 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -77.929 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -89.306 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1094.450091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.450091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.335023 (E_RNA) where: Base-Base interactions energy: -749.926 where: short stacking energy: -328.218 Base-Backbone interact. energy: -1.099 local terms energy: -350.310138 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -66.953 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -92.948 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -989.368264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.368264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.490341 (E_RNA) where: Base-Base interactions energy: -680.929 where: short stacking energy: -269.984 Base-Backbone interact. energy: -1.253 local terms energy: -311.308509 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -77.682 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -978.869187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.668626 (E_RNA) where: Base-Base interactions energy: -680.822 where: short stacking energy: -287.660 Base-Backbone interact. energy: -0.182 local terms energy: -308.664749 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -48.760 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: 10.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -984.275419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.275419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.170170 (E_RNA) where: Base-Base interactions energy: -678.764 where: short stacking energy: -269.854 Base-Backbone interact. energy: -0.004 local terms energy: -308.402225 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -77.095 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -860.692446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.692446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.080939 (E_RNA) where: Base-Base interactions energy: -587.446 where: short stacking energy: -250.358 Base-Backbone interact. energy: 1.448 local terms energy: -289.082858 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 14.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1269.745517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.745517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.254653 (E_RNA) where: Base-Base interactions energy: -864.239 where: short stacking energy: -402.298 Base-Backbone interact. energy: -0.465 local terms energy: -407.549872 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -80.815 flat angles C4'-P-C4' energy: -91.041 flat angles P-C4'-P energy: -58.543 tors. eta vs tors. theta energy: -114.972 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1263.725420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.725420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.741052 (E_RNA) where: Base-Base interactions energy: -861.053 where: short stacking energy: -392.943 Base-Backbone interact. energy: -1.193 local terms energy: -404.494281 where: bonds (distance) C4'-P energy: -73.598 bonds (distance) P-C4' energy: -74.574 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -117.771 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1236.308740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.308740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.953117 (E_RNA) where: Base-Base interactions energy: -835.561 where: short stacking energy: -369.390 Base-Backbone interact. energy: -0.242 local terms energy: -403.150368 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -72.626 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -61.724 tors. eta vs tors. theta energy: -107.614 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1148.610676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.610676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.162744 (E_RNA) where: Base-Base interactions energy: -771.284 where: short stacking energy: -317.734 Base-Backbone interact. energy: 0.905 local terms energy: -380.784628 where: bonds (distance) C4'-P energy: -66.527 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -85.078 flat angles P-C4'-P energy: -57.664 tors. eta vs tors. theta energy: -98.617 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1177.436012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.436012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.328343 (E_RNA) where: Base-Base interactions energy: -801.098 where: short stacking energy: -351.731 Base-Backbone interact. energy: 0.680 local terms energy: -379.910322 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -70.771 flat angles C4'-P-C4' energy: -86.947 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -107.010 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1078.562758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.562758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.487882 (E_RNA) where: Base-Base interactions energy: -739.406 where: short stacking energy: -303.891 Base-Backbone interact. energy: 0.189 local terms energy: -343.271360 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -82.704 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -87.767 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1050.346218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.346218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.198122 (E_RNA) where: Base-Base interactions energy: -743.778 where: short stacking energy: -314.119 Base-Backbone interact. energy: 1.593 local terms energy: -316.013614 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -76.080 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -83.104 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1014.103731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.103731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.373780 (E_RNA) where: Base-Base interactions energy: -701.074 where: short stacking energy: -293.657 Base-Backbone interact. energy: -0.114 local terms energy: -317.185702 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -90.522 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -896.192419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.192419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.168658 (E_RNA) where: Base-Base interactions energy: -620.044 where: short stacking energy: -279.330 Base-Backbone interact. energy: 0.584 local terms energy: -290.708531 where: bonds (distance) C4'-P energy: -58.961 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: 13.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -880.610445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.610445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.899711 (E_RNA) where: Base-Base interactions energy: -609.900 where: short stacking energy: -249.210 Base-Backbone interact. energy: 4.003 local terms energy: -286.002750 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: 11.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1275.683824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.683824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.794953 (E_RNA) where: Base-Base interactions energy: -875.463 where: short stacking energy: -406.337 Base-Backbone interact. energy: -0.428 local terms energy: -401.904414 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -73.503 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -59.582 tors. eta vs tors. theta energy: -115.892 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1251.111309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.111309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.621268 (E_RNA) where: Base-Base interactions energy: -845.745 where: short stacking energy: -378.538 Base-Backbone interact. energy: -1.402 local terms energy: -407.474486 where: bonds (distance) C4'-P energy: -75.990 bonds (distance) P-C4' energy: -65.712 flat angles C4'-P-C4' energy: -86.414 flat angles P-C4'-P energy: -59.791 tors. eta vs tors. theta energy: -119.568 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1235.930469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.930469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.043568 (E_RNA) where: Base-Base interactions energy: -848.776 where: short stacking energy: -371.534 Base-Backbone interact. energy: 0.627 local terms energy: -389.894799 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -74.905 flat angles C4'-P-C4' energy: -79.276 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -113.568 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1167.258580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.258580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.866206 (E_RNA) where: Base-Base interactions energy: -799.672 where: short stacking energy: -338.027 Base-Backbone interact. energy: -0.446 local terms energy: -372.748655 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -83.013 flat angles P-C4'-P energy: -54.298 tors. eta vs tors. theta energy: -102.838 Dist. restrs. and SS energy: 5.608 (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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1193.661555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.661555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.586239 (E_RNA) where: Base-Base interactions energy: -815.120 where: short stacking energy: -374.511 Base-Backbone interact. energy: 1.225 local terms energy: -381.692063 where: bonds (distance) C4'-P energy: -67.266 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -108.316 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1053.944061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.944061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.034486 (E_RNA) where: Base-Base interactions energy: -723.108 where: short stacking energy: -331.468 Base-Backbone interact. energy: -1.633 local terms energy: -339.293628 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -93.647 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1029.319420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.319420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.858032 (E_RNA) where: Base-Base interactions energy: -689.306 where: short stacking energy: -283.995 Base-Backbone interact. energy: -0.540 local terms energy: -342.011507 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -68.532 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -90.631 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1015.295619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.295619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.900242 (E_RNA) where: Base-Base interactions energy: -713.575 where: short stacking energy: -287.504 Base-Backbone interact. energy: 1.790 local terms energy: -311.115620 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -71.429 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: 7.605 (S_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: 112 Temperature: 1.300000 Total energy: -947.541006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.541006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.715632 (E_RNA) where: Base-Base interactions energy: -646.584 where: short stacking energy: -262.051 Base-Backbone interact. energy: -0.668 local terms energy: -308.462996 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 8.175 (S_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: 112 Temperature: 1.350000 Total energy: -859.211450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.211450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.764908 (E_RNA) where: Base-Base interactions energy: -603.239 where: short stacking energy: -237.146 Base-Backbone interact. energy: -1.512 local terms energy: -279.014247 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 24.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1265.994440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.994440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.417775 (E_RNA) where: Base-Base interactions energy: -856.408 where: short stacking energy: -392.002 Base-Backbone interact. energy: -0.883 local terms energy: -410.126271 where: bonds (distance) C4'-P energy: -74.681 bonds (distance) P-C4' energy: -83.074 flat angles C4'-P-C4' energy: -84.849 flat angles P-C4'-P energy: -54.109 tors. eta vs tors. theta energy: -113.413 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1275.029283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.029283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.217373 (E_RNA) where: Base-Base interactions energy: -859.422 where: short stacking energy: -372.056 Base-Backbone interact. energy: -1.167 local terms energy: -417.628401 where: bonds (distance) C4'-P energy: -79.026 bonds (distance) P-C4' energy: -77.665 flat angles C4'-P-C4' energy: -87.708 flat angles P-C4'-P energy: -59.708 tors. eta vs tors. theta energy: -113.521 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1250.789921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.789921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.378908 (E_RNA) where: Base-Base interactions energy: -843.667 where: short stacking energy: -379.979 Base-Backbone interact. energy: -0.519 local terms energy: -409.192396 where: bonds (distance) C4'-P energy: -70.858 bonds (distance) P-C4' energy: -82.241 flat angles C4'-P-C4' energy: -84.620 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -117.671 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1160.111350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.111350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.976580 (E_RNA) where: Base-Base interactions energy: -790.224 where: short stacking energy: -341.136 Base-Backbone interact. energy: -1.044 local terms energy: -371.708900 where: bonds (distance) C4'-P energy: -68.673 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -75.169 flat angles P-C4'-P energy: -58.303 tors. eta vs tors. theta energy: -97.537 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1166.399223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.399223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.188425 (E_RNA) where: Base-Base interactions energy: -810.239 where: short stacking energy: -357.761 Base-Backbone interact. energy: 3.043 local terms energy: -361.991940 where: bonds (distance) C4'-P energy: -75.841 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -84.227 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -100.491 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1101.894814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.894814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.204647 (E_RNA) where: Base-Base interactions energy: -766.767 where: short stacking energy: -324.375 Base-Backbone interact. energy: 0.303 local terms energy: -342.740827 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -67.311 flat angles C4'-P-C4' energy: -75.229 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -92.244 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -996.732351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.732351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.961340 (E_RNA) where: Base-Base interactions energy: -682.142 where: short stacking energy: -288.418 Base-Backbone interact. energy: 4.188 local terms energy: -325.007826 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -73.385 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1020.102572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.102572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.614972 (E_RNA) where: Base-Base interactions energy: -693.342 where: short stacking energy: -297.144 Base-Backbone interact. energy: 0.230 local terms energy: -333.503269 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -82.761 Dist. restrs. and SS energy: 6.512 (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: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -944.157141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.157141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.104794 (E_RNA) where: Base-Base interactions energy: -651.004 where: short stacking energy: -272.814 Base-Backbone interact. energy: 0.249 local terms energy: -303.349255 where: bonds (distance) C4'-P energy: -62.503 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -71.841 Dist. restrs. and SS energy: 9.948 (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: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -834.677399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.677399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.267304 (E_RNA) where: Base-Base interactions energy: -583.905 where: short stacking energy: -234.382 Base-Backbone interact. energy: 3.951 local terms energy: -266.312784 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 11.590 (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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1275.630822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.630822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.395770 (E_RNA) where: Base-Base interactions energy: -866.927 where: short stacking energy: -391.136 Base-Backbone interact. energy: -0.877 local terms energy: -411.591423 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -62.292 tors. eta vs tors. theta energy: -120.302 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1250.036514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.036514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.053293 (E_RNA) where: Base-Base interactions energy: -860.873 where: short stacking energy: -385.823 Base-Backbone interact. energy: -0.271 local terms energy: -391.909439 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -88.889 flat angles P-C4'-P energy: -64.777 tors. eta vs tors. theta energy: -114.682 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1252.412370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.412370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.002505 (E_RNA) where: Base-Base interactions energy: -860.629 where: short stacking energy: -383.533 Base-Backbone interact. energy: -0.254 local terms energy: -394.119246 where: bonds (distance) C4'-P energy: -68.334 bonds (distance) P-C4' energy: -70.604 flat angles C4'-P-C4' energy: -80.841 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -115.118 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1166.804029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.804029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.354705 (E_RNA) where: Base-Base interactions energy: -800.082 where: short stacking energy: -349.938 Base-Backbone interact. energy: -0.434 local terms energy: -369.838882 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -60.538 tors. eta vs tors. theta energy: -98.797 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1174.021291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.021291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.057709 (E_RNA) where: Base-Base interactions energy: -806.924 where: short stacking energy: -367.483 Base-Backbone interact. energy: -0.266 local terms energy: -369.867947 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -75.727 flat angles P-C4'-P energy: -54.247 tors. eta vs tors. theta energy: -110.279 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1073.162393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.162393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.112358 (E_RNA) where: Base-Base interactions energy: -743.671 where: short stacking energy: -317.993 Base-Backbone interact. energy: -1.794 local terms energy: -333.646485 where: bonds (distance) C4'-P energy: -63.371 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -51.241 tors. eta vs tors. theta energy: -96.187 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1039.055591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.055591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.426213 (E_RNA) where: Base-Base interactions energy: -699.932 where: short stacking energy: -298.735 Base-Backbone interact. energy: 1.061 local terms energy: -347.555253 where: bonds (distance) C4'-P energy: -77.866 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -90.129 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -976.710504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.710504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.310052 (E_RNA) where: Base-Base interactions energy: -659.608 where: short stacking energy: -288.603 Base-Backbone interact. energy: -0.375 local terms energy: -325.326906 where: bonds (distance) C4'-P energy: -68.225 bonds (distance) P-C4' energy: -65.650 flat angles C4'-P-C4' energy: -74.519 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -75.548 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -921.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.238756 (E_RNA) where: Base-Base interactions energy: -649.968 where: short stacking energy: -279.772 Base-Backbone interact. energy: -0.479 local terms energy: -280.791607 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -83.480 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -810.489752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.489752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.774701 (E_RNA) where: Base-Base interactions energy: -551.430 where: short stacking energy: -232.200 Base-Backbone interact. energy: 0.661 local terms energy: -275.006113 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: 15.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1286.336624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.336624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.643739 (E_RNA) where: Base-Base interactions energy: -859.215 where: short stacking energy: -383.979 Base-Backbone interact. energy: -0.454 local terms energy: -428.974727 where: bonds (distance) C4'-P energy: -82.060 bonds (distance) P-C4' energy: -77.424 flat angles C4'-P-C4' energy: -86.459 flat angles P-C4'-P energy: -62.560 tors. eta vs tors. theta energy: -120.471 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1247.674101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.674101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.744260 (E_RNA) where: Base-Base interactions energy: -840.345 where: short stacking energy: -377.857 Base-Backbone interact. energy: -0.380 local terms energy: -409.019199 where: bonds (distance) C4'-P energy: -71.896 bonds (distance) P-C4' energy: -77.284 flat angles C4'-P-C4' energy: -87.373 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -122.399 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1236.859445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.859445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.491431 (E_RNA) where: Base-Base interactions energy: -860.500 where: short stacking energy: -383.187 Base-Backbone interact. energy: -1.184 local terms energy: -377.807212 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -78.727 flat angles P-C4'-P energy: -56.972 tors. eta vs tors. theta energy: -114.734 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1186.009065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.009065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.237331 (E_RNA) where: Base-Base interactions energy: -818.809 where: short stacking energy: -356.494 Base-Backbone interact. energy: -1.333 local terms energy: -368.095702 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -79.252 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -108.654 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1152.930791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.930791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.927670 (E_RNA) where: Base-Base interactions energy: -779.967 where: short stacking energy: -329.418 Base-Backbone interact. energy: 2.026 local terms energy: -378.986260 where: bonds (distance) C4'-P energy: -75.349 bonds (distance) P-C4' energy: -72.394 flat angles C4'-P-C4' energy: -83.857 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -100.531 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1068.909437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.909437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.497430 (E_RNA) where: Base-Base interactions energy: -736.061 where: short stacking energy: -324.146 Base-Backbone interact. energy: -0.746 local terms energy: -338.691282 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -67.069 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -99.168 Dist. restrs. and SS energy: 6.588 (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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1053.333365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.333365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.555437 (E_RNA) where: Base-Base interactions energy: -728.790 where: short stacking energy: -315.327 Base-Backbone interact. energy: -1.040 local terms energy: -325.725488 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -65.967 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -91.291 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -982.582032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.582032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.738551 (E_RNA) where: Base-Base interactions energy: -659.134 where: short stacking energy: -294.974 Base-Backbone interact. energy: 1.283 local terms energy: -336.887139 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -53.011 tors. eta vs tors. theta energy: -84.161 Dist. restrs. and SS energy: 12.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -962.444157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.444157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.413051 (E_RNA) where: Base-Base interactions energy: -648.767 where: short stacking energy: -271.958 Base-Backbone interact. energy: -1.381 local terms energy: -322.265386 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -64.784 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -77.944 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -804.417897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.417897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.384030 (E_RNA) where: Base-Base interactions energy: -552.210 where: short stacking energy: -224.303 Base-Backbone interact. energy: -1.491 local terms energy: -270.682500 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 19.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1319.016126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.016126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.849836 (E_RNA) where: Base-Base interactions energy: -897.087 where: short stacking energy: -415.158 Base-Backbone interact. energy: -0.833 local terms energy: -422.929728 where: bonds (distance) C4'-P energy: -71.500 bonds (distance) P-C4' energy: -77.531 flat angles C4'-P-C4' energy: -88.886 flat angles P-C4'-P energy: -55.025 tors. eta vs tors. theta energy: -129.988 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1251.228884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.228884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.315095 (E_RNA) where: Base-Base interactions energy: -852.694 where: short stacking energy: -371.941 Base-Backbone interact. energy: -0.368 local terms energy: -401.253460 where: bonds (distance) C4'-P energy: -77.488 bonds (distance) P-C4' energy: -73.964 flat angles C4'-P-C4' energy: -78.266 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -108.874 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1259.857787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.857787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.682275 (E_RNA) where: Base-Base interactions energy: -838.766 where: short stacking energy: -370.690 Base-Backbone interact. energy: -0.996 local terms energy: -421.920743 where: bonds (distance) C4'-P energy: -76.670 bonds (distance) P-C4' energy: -76.257 flat angles C4'-P-C4' energy: -84.290 flat angles P-C4'-P energy: -64.841 tors. eta vs tors. theta energy: -119.862 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1194.810978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.810978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.747226 (E_RNA) where: Base-Base interactions energy: -798.067 where: short stacking energy: -368.956 Base-Backbone interact. energy: 0.364 local terms energy: -400.044177 where: bonds (distance) C4'-P energy: -66.580 bonds (distance) P-C4' energy: -75.026 flat angles C4'-P-C4' energy: -82.542 flat angles P-C4'-P energy: -58.863 tors. eta vs tors. theta energy: -117.033 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1149.654228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.654228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.127687 (E_RNA) where: Base-Base interactions energy: -769.132 where: short stacking energy: -334.651 Base-Backbone interact. energy: 0.625 local terms energy: -386.621145 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -90.921 flat angles P-C4'-P energy: -59.181 tors. eta vs tors. theta energy: -101.825 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1059.101218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.101218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.302652 (E_RNA) where: Base-Base interactions energy: -736.085 where: short stacking energy: -322.902 Base-Backbone interact. energy: 2.252 local terms energy: -331.469289 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -86.501 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -87.769 Dist. restrs. and SS energy: 6.201 (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: 116 Temperature: 1.200000 Total energy: -1055.120342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.120342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.462627 (E_RNA) where: Base-Base interactions energy: -721.146 where: short stacking energy: -301.901 Base-Backbone interact. energy: -0.864 local terms energy: -337.452260 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -71.404 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -91.651 Dist. restrs. and SS energy: 4.342 (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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -994.199305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.199305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.355644 (E_RNA) where: Base-Base interactions energy: -703.764 where: short stacking energy: -317.228 Base-Backbone interact. energy: 0.389 local terms energy: -299.980771 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -87.383 Dist. restrs. and SS energy: 9.156 (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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -931.530715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.530715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.522387 (E_RNA) where: Base-Base interactions energy: -646.119 where: short stacking energy: -272.680 Base-Backbone interact. energy: 1.219 local terms energy: -296.622164 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -80.629 Dist. restrs. and SS energy: 9.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -832.669482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.669482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.718087 (E_RNA) where: Base-Base interactions energy: -580.750 where: short stacking energy: -242.618 Base-Backbone interact. energy: -1.340 local terms energy: -261.627974 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1295.520522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.520522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.632838 (E_RNA) where: Base-Base interactions energy: -873.129 where: short stacking energy: -393.374 Base-Backbone interact. energy: -1.700 local terms energy: -424.803547 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -82.494 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -64.924 tors. eta vs tors. theta energy: -121.193 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1259.873146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.873146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.358132 (E_RNA) where: Base-Base interactions energy: -862.679 where: short stacking energy: -381.541 Base-Backbone interact. energy: -0.290 local terms energy: -400.389393 where: bonds (distance) C4'-P energy: -79.789 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -79.213 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -115.670 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1240.030646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.030646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.179180 (E_RNA) where: Base-Base interactions energy: -857.182 where: short stacking energy: -388.426 Base-Backbone interact. energy: -2.181 local terms energy: -382.815947 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -79.981 flat angles P-C4'-P energy: -57.819 tors. eta vs tors. theta energy: -112.210 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1202.604607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.604607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.341123 (E_RNA) where: Base-Base interactions energy: -818.420 where: short stacking energy: -357.724 Base-Backbone interact. energy: -4.365 local terms energy: -381.556839 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -73.212 flat angles C4'-P-C4' energy: -80.790 flat angles P-C4'-P energy: -52.992 tors. eta vs tors. theta energy: -107.539 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1132.001175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.001175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.846054 (E_RNA) where: Base-Base interactions energy: -789.139 where: short stacking energy: -337.487 Base-Backbone interact. energy: -2.351 local terms energy: -342.356080 where: bonds (distance) C4'-P energy: -67.622 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -75.846 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -95.335 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1053.394196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.394196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.876770 (E_RNA) where: Base-Base interactions energy: -715.448 where: short stacking energy: -313.495 Base-Backbone interact. energy: -1.484 local terms energy: -344.944417 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -77.977 flat angles P-C4'-P energy: -56.980 tors. eta vs tors. theta energy: -84.625 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1063.964105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.964105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.541480 (E_RNA) where: Base-Base interactions energy: -736.161 where: short stacking energy: -324.545 Base-Backbone interact. energy: -0.150 local terms energy: -333.230673 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -89.890 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1011.293316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.293316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.566601 (E_RNA) where: Base-Base interactions energy: -711.972 where: short stacking energy: -304.575 Base-Backbone interact. energy: 3.231 local terms energy: -309.825986 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -87.729 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -914.340891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.340891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.606480 (E_RNA) where: Base-Base interactions energy: -613.298 where: short stacking energy: -260.990 Base-Backbone interact. energy: -0.251 local terms energy: -311.056852 where: bonds (distance) C4'-P energy: -66.101 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -54.763 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 10.266 (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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -848.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.116592 (E_RNA) where: Base-Base interactions energy: -599.478 where: short stacking energy: -244.024 Base-Backbone interact. energy: -0.653 local terms energy: -258.985297 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 11.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1299.313341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.313341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.829127 (E_RNA) where: Base-Base interactions energy: -879.921 where: short stacking energy: -398.963 Base-Backbone interact. energy: -0.811 local terms energy: -421.097550 where: bonds (distance) C4'-P energy: -70.996 bonds (distance) P-C4' energy: -69.455 flat angles C4'-P-C4' energy: -88.825 flat angles P-C4'-P energy: -66.609 tors. eta vs tors. theta energy: -125.213 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1260.051768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.051768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.747356 (E_RNA) where: Base-Base interactions energy: -857.532 where: short stacking energy: -380.972 Base-Backbone interact. energy: -0.136 local terms energy: -406.079301 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -84.718 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -117.024 Dist. restrs. and SS energy: 3.696 (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: 118 Temperature: 1.000000 Total energy: -1228.048274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.048274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.868508 (E_RNA) where: Base-Base interactions energy: -840.717 where: short stacking energy: -377.498 Base-Backbone interact. energy: -0.007 local terms energy: -391.144655 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -70.509 flat angles C4'-P-C4' energy: -85.770 flat angles P-C4'-P energy: -60.786 tors. eta vs tors. theta energy: -110.424 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1217.952153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.952153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.567159 (E_RNA) where: Base-Base interactions energy: -813.883 where: short stacking energy: -351.700 Base-Backbone interact. energy: -0.598 local terms energy: -406.085767 where: bonds (distance) C4'-P energy: -74.312 bonds (distance) P-C4' energy: -78.745 flat angles C4'-P-C4' energy: -86.084 flat angles P-C4'-P energy: -55.335 tors. eta vs tors. theta energy: -111.609 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1117.645143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.645143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.498036 (E_RNA) where: Base-Base interactions energy: -757.696 where: short stacking energy: -313.898 Base-Backbone interact. energy: -2.110 local terms energy: -363.691933 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -84.158 flat angles P-C4'-P energy: -60.057 tors. eta vs tors. theta energy: -98.760 Dist. restrs. and SS energy: 5.853 (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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1040.153579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.153579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.850249 (E_RNA) where: Base-Base interactions energy: -716.178 where: short stacking energy: -319.967 Base-Backbone interact. energy: -0.339 local terms energy: -333.332808 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -76.573 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -92.878 Dist. restrs. and SS energy: 9.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1096.261545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.261545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.272583 (E_RNA) where: Base-Base interactions energy: -752.947 where: short stacking energy: -327.423 Base-Backbone interact. energy: 0.053 local terms energy: -347.378061 where: bonds (distance) C4'-P energy: -68.644 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -105.536 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1000.435182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.435182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.019873 (E_RNA) where: Base-Base interactions energy: -691.186 where: short stacking energy: -308.660 Base-Backbone interact. energy: -0.718 local terms energy: -313.115732 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -61.315 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -88.356 Dist. restrs. and SS energy: 4.585 (S_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: -893.941235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.941235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.382764 (E_RNA) where: Base-Base interactions energy: -601.435 where: short stacking energy: -261.785 Base-Backbone interact. energy: 1.179 local terms energy: -304.126649 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -70.900 Dist. restrs. and SS energy: 10.442 (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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -791.361423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.361423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.173997 (E_RNA) where: Base-Base interactions energy: -552.915 where: short stacking energy: -231.396 Base-Backbone interact. energy: 1.289 local terms energy: -257.547664 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -70.643 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 17.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1291.692954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.692954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.128369 (E_RNA) where: Base-Base interactions energy: -873.880 where: short stacking energy: -398.616 Base-Backbone interact. energy: 0.474 local terms energy: -421.722741 where: bonds (distance) C4'-P energy: -82.153 bonds (distance) P-C4' energy: -68.127 flat angles C4'-P-C4' energy: -86.901 flat angles P-C4'-P energy: -64.609 tors. eta vs tors. theta energy: -119.932 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1260.330921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.330921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.145786 (E_RNA) where: Base-Base interactions energy: -831.881 where: short stacking energy: -366.269 Base-Backbone interact. energy: -1.180 local terms energy: -429.085223 where: bonds (distance) C4'-P energy: -84.749 bonds (distance) P-C4' energy: -80.577 flat angles C4'-P-C4' energy: -86.552 flat angles P-C4'-P energy: -61.571 tors. eta vs tors. theta energy: -115.637 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1226.380975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.380975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.146695 (E_RNA) where: Base-Base interactions energy: -830.038 where: short stacking energy: -369.687 Base-Backbone interact. energy: -1.097 local terms energy: -399.011492 where: bonds (distance) C4'-P energy: -74.980 bonds (distance) P-C4' energy: -73.953 flat angles C4'-P-C4' energy: -83.257 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -114.375 Dist. restrs. and SS energy: 3.766 (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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1200.451487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.451487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.041647 (E_RNA) where: Base-Base interactions energy: -828.156 where: short stacking energy: -350.966 Base-Backbone interact. energy: -1.889 local terms energy: -371.996256 where: bonds (distance) C4'-P energy: -72.974 bonds (distance) P-C4' energy: -62.052 flat angles C4'-P-C4' energy: -81.298 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -99.255 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1127.746554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.746554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.179475 (E_RNA) where: Base-Base interactions energy: -750.766 where: short stacking energy: -312.808 Base-Backbone interact. energy: -1.846 local terms energy: -380.567464 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -84.865 flat angles C4'-P-C4' energy: -76.385 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -94.421 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1138.568884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.568884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.369619 (E_RNA) where: Base-Base interactions energy: -780.286 where: short stacking energy: -332.952 Base-Backbone interact. energy: -2.181 local terms energy: -358.903214 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -75.198 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -49.596 tors. eta vs tors. theta energy: -99.528 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -995.886365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.886365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.297063 (E_RNA) where: Base-Base interactions energy: -669.786 where: short stacking energy: -282.971 Base-Backbone interact. energy: -1.116 local terms energy: -334.395105 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -68.978 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -84.313 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1018.906275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.906275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.206090 (E_RNA) where: Base-Base interactions energy: -694.757 where: short stacking energy: -286.776 Base-Backbone interact. energy: -1.262 local terms energy: -329.187657 where: bonds (distance) C4'-P energy: -61.538 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -83.208 Dist. restrs. and SS energy: 6.300 (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: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -921.154445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.154445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.335664 (E_RNA) where: Base-Base interactions energy: -628.100 where: short stacking energy: -275.088 Base-Backbone interact. energy: 1.106 local terms energy: -304.340879 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: 10.181 (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: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -770.329288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.329288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.824802 (E_RNA) where: Base-Base interactions energy: -542.916 where: short stacking energy: -208.068 Base-Backbone interact. energy: -0.371 local terms energy: -246.538452 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 19.496 (S_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: -1295.590518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.590518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.933245 (E_RNA) where: Base-Base interactions energy: -889.746 where: short stacking energy: -396.663 Base-Backbone interact. energy: -1.726 local terms energy: -406.460785 where: bonds (distance) C4'-P energy: -75.949 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -54.028 tors. eta vs tors. theta energy: -122.386 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1273.093060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.093060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.205857 (E_RNA) where: Base-Base interactions energy: -867.025 where: short stacking energy: -392.270 Base-Backbone interact. energy: -0.806 local terms energy: -408.374955 where: bonds (distance) C4'-P energy: -67.557 bonds (distance) P-C4' energy: -72.222 flat angles C4'-P-C4' energy: -83.037 flat angles P-C4'-P energy: -64.612 tors. eta vs tors. theta energy: -120.947 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1230.004069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.004069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.986501 (E_RNA) where: Base-Base interactions energy: -844.642 where: short stacking energy: -368.957 Base-Backbone interact. energy: -0.448 local terms energy: -388.897296 where: bonds (distance) C4'-P energy: -69.487 bonds (distance) P-C4' energy: -67.058 flat angles C4'-P-C4' energy: -79.926 flat angles P-C4'-P energy: -57.479 tors. eta vs tors. theta energy: -114.947 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1178.549891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.549891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.527528 (E_RNA) where: Base-Base interactions energy: -806.134 where: short stacking energy: -360.770 Base-Backbone interact. energy: -0.832 local terms energy: -375.561261 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -70.111 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -108.927 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1166.032757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.032757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.644771 (E_RNA) where: Base-Base interactions energy: -806.141 where: short stacking energy: -339.678 Base-Backbone interact. energy: -0.700 local terms energy: -361.804368 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -68.506 flat angles C4'-P-C4' energy: -76.104 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -108.876 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1100.413346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.413346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.311078 (E_RNA) where: Base-Base interactions energy: -752.244 where: short stacking energy: -307.294 Base-Backbone interact. energy: -0.986 local terms energy: -352.081195 where: bonds (distance) C4'-P energy: -68.870 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -59.376 tors. eta vs tors. theta energy: -94.637 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1051.895717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.895717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.148906 (E_RNA) where: Base-Base interactions energy: -718.430 where: short stacking energy: -320.052 Base-Backbone interact. energy: 2.678 local terms energy: -346.397037 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -74.559 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -92.343 Dist. restrs. and SS energy: 10.253 (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: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -987.135420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.135420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.202769 (E_RNA) where: Base-Base interactions energy: -686.060 where: short stacking energy: -300.439 Base-Backbone interact. energy: -0.246 local terms energy: -309.896752 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -972.029125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.029125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.182442 (E_RNA) where: Base-Base interactions energy: -651.943 where: short stacking energy: -292.204 Base-Backbone interact. energy: -2.876 local terms energy: -325.364095 where: bonds (distance) C4'-P energy: -69.045 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -84.224 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -795.467163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.467163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.177979 (E_RNA) where: Base-Base interactions energy: -551.420 where: short stacking energy: -233.296 Base-Backbone interact. energy: -0.650 local terms energy: -263.107820 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 19.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1271.856097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.856097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.091426 (E_RNA) where: Base-Base interactions energy: -862.488 where: short stacking energy: -384.800 Base-Backbone interact. energy: -1.278 local terms energy: -410.325446 where: bonds (distance) C4'-P energy: -73.686 bonds (distance) P-C4' energy: -70.478 flat angles C4'-P-C4' energy: -87.999 flat angles P-C4'-P energy: -63.528 tors. eta vs tors. theta energy: -114.634 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1268.948006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.948006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.720420 (E_RNA) where: Base-Base interactions energy: -862.585 where: short stacking energy: -375.275 Base-Backbone interact. energy: 0.251 local terms energy: -408.385796 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -74.468 flat angles C4'-P-C4' energy: -83.001 flat angles P-C4'-P energy: -62.104 tors. eta vs tors. theta energy: -113.505 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1247.383145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.383145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.013186 (E_RNA) where: Base-Base interactions energy: -844.733 where: short stacking energy: -375.868 Base-Backbone interact. energy: -0.788 local terms energy: -405.492682 where: bonds (distance) C4'-P energy: -78.000 bonds (distance) P-C4' energy: -73.545 flat angles C4'-P-C4' energy: -85.144 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -110.178 Dist. restrs. and SS energy: 3.630 (S_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: 121 Temperature: 1.050000 Total energy: -1181.304905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.304905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.218322 (E_RNA) where: Base-Base interactions energy: -802.927 where: short stacking energy: -359.249 Base-Backbone interact. energy: -0.758 local terms energy: -380.533125 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -69.029 flat angles C4'-P-C4' energy: -80.228 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -113.149 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1181.210030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.210030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.494735 (E_RNA) where: Base-Base interactions energy: -814.310 where: short stacking energy: -362.797 Base-Backbone interact. energy: -1.019 local terms energy: -368.166027 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -79.165 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -104.232 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1100.739444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.739444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.145506 (E_RNA) where: Base-Base interactions energy: -747.532 where: short stacking energy: -329.922 Base-Backbone interact. energy: -3.029 local terms energy: -355.584094 where: bonds (distance) C4'-P energy: -68.024 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -76.065 flat angles P-C4'-P energy: -51.575 tors. eta vs tors. theta energy: -93.066 Dist. restrs. and SS energy: 5.406 (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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1022.296059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.296059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.074368 (E_RNA) where: Base-Base interactions energy: -693.841 where: short stacking energy: -291.160 Base-Backbone interact. energy: -0.148 local terms energy: -342.085154 where: bonds (distance) C4'-P energy: -72.330 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -72.079 flat angles P-C4'-P energy: -52.862 tors. eta vs tors. theta energy: -81.920 Dist. restrs. and SS energy: 13.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -992.469402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.469402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.255561 (E_RNA) where: Base-Base interactions energy: -680.874 where: short stacking energy: -277.192 Base-Backbone interact. energy: 1.363 local terms energy: -317.744543 where: bonds (distance) C4'-P energy: -67.859 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -69.329 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -919.034466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.034466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.970660 (E_RNA) where: Base-Base interactions energy: -617.812 where: short stacking energy: -234.968 Base-Backbone interact. energy: -1.379 local terms energy: -305.779714 where: bonds (distance) C4'-P energy: -59.776 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -69.979 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -817.303997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.303997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.651984 (E_RNA) where: Base-Base interactions energy: -559.222 where: short stacking energy: -215.982 Base-Backbone interact. energy: -0.547 local terms energy: -272.882987 where: bonds (distance) C4'-P energy: -68.800 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 15.348 (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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1292.421466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.421466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.321429 (E_RNA) where: Base-Base interactions energy: -866.584 where: short stacking energy: -398.265 Base-Backbone interact. energy: 0.236 local terms energy: -427.972760 where: bonds (distance) C4'-P energy: -85.219 bonds (distance) P-C4' energy: -82.468 flat angles C4'-P-C4' energy: -81.200 flat angles P-C4'-P energy: -63.605 tors. eta vs tors. theta energy: -115.482 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1270.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.117936 (E_RNA) where: Base-Base interactions energy: -876.560 where: short stacking energy: -388.829 Base-Backbone interact. energy: 0.621 local terms energy: -396.178698 where: bonds (distance) C4'-P energy: -71.244 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -89.974 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -116.826 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1233.418388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.418388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.249887 (E_RNA) where: Base-Base interactions energy: -832.205 where: short stacking energy: -368.344 Base-Backbone interact. energy: -0.857 local terms energy: -404.188386 where: bonds (distance) C4'-P energy: -60.797 bonds (distance) P-C4' energy: -76.008 flat angles C4'-P-C4' energy: -81.866 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: -121.984 Dist. restrs. and SS energy: 3.831 (S_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: 122 Temperature: 1.050000 Total energy: -1166.685793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.685793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.325288 (E_RNA) where: Base-Base interactions energy: -796.976 where: short stacking energy: -364.024 Base-Backbone interact. energy: -2.040 local terms energy: -370.309171 where: bonds (distance) C4'-P energy: -66.076 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -82.776 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -106.153 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1164.391154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.391154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.793899 (E_RNA) where: Base-Base interactions energy: -797.477 where: short stacking energy: -348.955 Base-Backbone interact. energy: -1.988 local terms energy: -367.328495 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -74.913 flat angles P-C4'-P energy: -46.738 tors. eta vs tors. theta energy: -105.947 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1098.115174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.115174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.366015 (E_RNA) where: Base-Base interactions energy: -770.903 where: short stacking energy: -331.633 Base-Backbone interact. energy: -1.505 local terms energy: -333.958386 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -72.243 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -99.035 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1049.005462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.005462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.309421 (E_RNA) where: Base-Base interactions energy: -724.941 where: short stacking energy: -303.920 Base-Backbone interact. energy: -0.261 local terms energy: -330.106871 where: bonds (distance) C4'-P energy: -63.536 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -76.937 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -82.295 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -983.167396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.167396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.557601 (E_RNA) where: Base-Base interactions energy: -675.988 where: short stacking energy: -276.127 Base-Backbone interact. energy: -0.274 local terms energy: -315.295167 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -76.791 flat angles C4'-P-C4' energy: -67.923 flat angles P-C4'-P energy: -50.961 tors. eta vs tors. theta energy: -74.653 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -853.459923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.459923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.870684 (E_RNA) where: Base-Base interactions energy: -577.695 where: short stacking energy: -234.566 Base-Backbone interact. energy: -1.745 local terms energy: -284.431340 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -891.624392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.624392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.940589 (E_RNA) where: Base-Base interactions energy: -599.018 where: short stacking energy: -256.053 Base-Backbone interact. energy: -1.803 local terms energy: -302.119765 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -79.823 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1279.197144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.197144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.236994 (E_RNA) where: Base-Base interactions energy: -870.209 where: short stacking energy: -391.459 Base-Backbone interact. energy: -0.645 local terms energy: -410.383199 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -74.396 flat angles C4'-P-C4' energy: -84.032 flat angles P-C4'-P energy: -63.519 tors. eta vs tors. theta energy: -117.126 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1274.890852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.890852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.111905 (E_RNA) where: Base-Base interactions energy: -871.882 where: short stacking energy: -394.621 Base-Backbone interact. energy: 0.035 local terms energy: -406.264626 where: bonds (distance) C4'-P energy: -70.836 bonds (distance) P-C4' energy: -70.142 flat angles C4'-P-C4' energy: -85.702 flat angles P-C4'-P energy: -58.392 tors. eta vs tors. theta energy: -121.194 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1216.920604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.920604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.439234 (E_RNA) where: Base-Base interactions energy: -832.935 where: short stacking energy: -365.033 Base-Backbone interact. energy: -0.235 local terms energy: -387.269458 where: bonds (distance) C4'-P energy: -68.155 bonds (distance) P-C4' energy: -72.392 flat angles C4'-P-C4' energy: -90.079 flat angles P-C4'-P energy: -53.720 tors. eta vs tors. theta energy: -102.923 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1188.575121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.575121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.248328 (E_RNA) where: Base-Base interactions energy: -826.000 where: short stacking energy: -368.942 Base-Backbone interact. energy: -0.688 local terms energy: -364.560119 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -78.342 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -117.746 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1172.247968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.247968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.493845 (E_RNA) where: Base-Base interactions energy: -800.879 where: short stacking energy: -352.624 Base-Backbone interact. energy: 0.730 local terms energy: -374.344850 where: bonds (distance) C4'-P energy: -68.547 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -84.352 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -114.075 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1125.650225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.650225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.694943 (E_RNA) where: Base-Base interactions energy: -783.048 where: short stacking energy: -344.104 Base-Backbone interact. energy: -0.419 local terms energy: -347.227780 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -79.650 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -89.631 Dist. restrs. and SS energy: 5.045 (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: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1022.158851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.158851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.089467 (E_RNA) where: Base-Base interactions energy: -705.359 where: short stacking energy: -312.253 Base-Backbone interact. energy: -1.038 local terms energy: -324.692180 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -72.900 flat angles C4'-P-C4' energy: -77.971 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -76.977 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -903.769908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.769908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.591309 (E_RNA) where: Base-Base interactions energy: -615.598 where: short stacking energy: -279.863 Base-Backbone interact. energy: -1.968 local terms energy: -300.024708 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -77.545 Dist. restrs. and SS energy: 13.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -957.036882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.036882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.139349 (E_RNA) where: Base-Base interactions energy: -649.686 where: short stacking energy: -278.162 Base-Backbone interact. energy: -1.458 local terms energy: -313.994943 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -62.852 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -48.899 tors. eta vs tors. theta energy: -82.562 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -883.380776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.380776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.061941 (E_RNA) where: Base-Base interactions energy: -594.508 where: short stacking energy: -270.284 Base-Backbone interact. energy: 3.542 local terms energy: -300.096272 where: bonds (distance) C4'-P energy: -74.353 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1272.145489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.145489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.112446 (E_RNA) where: Base-Base interactions energy: -879.421 where: short stacking energy: -405.178 Base-Backbone interact. energy: -0.310 local terms energy: -394.380708 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -79.917 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -124.346 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1263.184874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.184874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.340296 (E_RNA) where: Base-Base interactions energy: -844.857 where: short stacking energy: -380.872 Base-Backbone interact. energy: 1.012 local terms energy: -422.494939 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -79.026 flat angles C4'-P-C4' energy: -96.750 flat angles P-C4'-P energy: -60.793 tors. eta vs tors. theta energy: -123.350 Dist. restrs. and SS energy: 3.155 (S_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: 124 Temperature: 1.000000 Total energy: -1230.173968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.173968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.415293 (E_RNA) where: Base-Base interactions energy: -835.268 where: short stacking energy: -374.918 Base-Backbone interact. energy: -0.771 local terms energy: -396.376301 where: bonds (distance) C4'-P energy: -70.300 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -87.990 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -115.178 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1195.126920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.126920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.758394 (E_RNA) where: Base-Base interactions energy: -814.710 where: short stacking energy: -372.337 Base-Backbone interact. energy: 2.384 local terms energy: -385.432028 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -72.917 flat angles C4'-P-C4' energy: -76.015 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -117.372 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1167.430403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.430403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.656669 (E_RNA) where: Base-Base interactions energy: -809.385 where: short stacking energy: -358.212 Base-Backbone interact. energy: -0.402 local terms energy: -359.869624 where: bonds (distance) C4'-P energy: -67.702 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -73.320 flat angles P-C4'-P energy: -50.869 tors. eta vs tors. theta energy: -109.437 Dist. restrs. and SS energy: 2.226 (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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1098.769983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.769983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.254789 (E_RNA) where: Base-Base interactions energy: -754.217 where: short stacking energy: -308.698 Base-Backbone interact. energy: 1.441 local terms energy: -350.478768 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -73.978 flat angles C4'-P-C4' energy: -72.505 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -86.824 Dist. restrs. and SS energy: 4.485 (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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1037.696409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.696409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.169952 (E_RNA) where: Base-Base interactions energy: -712.823 where: short stacking energy: -311.204 Base-Backbone interact. energy: 0.202 local terms energy: -334.548517 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -86.795 Dist. restrs. and SS energy: 9.474 (S_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: -911.382213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.382213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.847573 (E_RNA) where: Base-Base interactions energy: -588.664 where: short stacking energy: -266.926 Base-Backbone interact. energy: -1.615 local terms energy: -336.568457 where: bonds (distance) C4'-P energy: -72.101 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -75.276 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: 15.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -949.627048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.627048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.200802 (E_RNA) where: Base-Base interactions energy: -634.975 where: short stacking energy: -269.983 Base-Backbone interact. energy: 0.903 local terms energy: -324.128047 where: bonds (distance) C4'-P energy: -67.078 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -78.526 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: 8.574 (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: 124 Temperature: 1.350000 Total energy: -943.616358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.616358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.557933 (E_RNA) where: Base-Base interactions energy: -645.970 where: short stacking energy: -271.573 Base-Backbone interact. energy: -2.020 local terms energy: -306.567234 where: bonds (distance) C4'-P energy: -61.309 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -66.781 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -76.681 Dist. restrs. and SS energy: 10.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1268.897343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.897343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.850653 (E_RNA) where: Base-Base interactions energy: -853.547 where: short stacking energy: -388.328 Base-Backbone interact. energy: -1.460 local terms energy: -415.843209 where: bonds (distance) C4'-P energy: -71.476 bonds (distance) P-C4' energy: -81.460 flat angles C4'-P-C4' energy: -89.259 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -112.289 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1279.476613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.476613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.092254 (E_RNA) where: Base-Base interactions energy: -869.360 where: short stacking energy: -390.177 Base-Backbone interact. energy: -1.558 local terms energy: -411.174036 where: bonds (distance) C4'-P energy: -70.683 bonds (distance) P-C4' energy: -77.656 flat angles C4'-P-C4' energy: -82.634 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -121.409 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1249.658107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.658107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.008098 (E_RNA) where: Base-Base interactions energy: -863.506 where: short stacking energy: -387.591 Base-Backbone interact. energy: 2.464 local terms energy: -390.966259 where: bonds (distance) C4'-P energy: -68.154 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -58.947 tors. eta vs tors. theta energy: -119.563 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1193.932116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.932116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.771388 (E_RNA) where: Base-Base interactions energy: -829.668 where: short stacking energy: -365.552 Base-Backbone interact. energy: -0.120 local terms energy: -365.983388 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -68.167 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -53.628 tors. eta vs tors. theta energy: -107.082 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1166.156699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.156699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.975685 (E_RNA) where: Base-Base interactions energy: -793.404 where: short stacking energy: -357.030 Base-Backbone interact. energy: -0.208 local terms energy: -374.364381 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -67.018 flat angles C4'-P-C4' energy: -77.242 flat angles P-C4'-P energy: -56.937 tors. eta vs tors. theta energy: -106.644 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1097.820090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.820090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.845820 (E_RNA) where: Base-Base interactions energy: -753.671 where: short stacking energy: -307.378 Base-Backbone interact. energy: -0.736 local terms energy: -348.439198 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -78.924 flat angles C4'-P-C4' energy: -76.694 flat angles P-C4'-P energy: -52.973 tors. eta vs tors. theta energy: -87.673 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1081.172034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.172034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.489089 (E_RNA) where: Base-Base interactions energy: -736.328 where: short stacking energy: -318.144 Base-Backbone interact. energy: 0.451 local terms energy: -352.611944 where: bonds (distance) C4'-P energy: -73.694 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -95.209 Dist. restrs. and SS energy: 7.317 (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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -971.975442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.975442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.542008 (E_RNA) where: Base-Base interactions energy: -655.829 where: short stacking energy: -279.972 Base-Backbone interact. energy: 0.085 local terms energy: -326.797945 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -83.177 Dist. restrs. and SS energy: 10.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -888.972851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.972851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.489536 (E_RNA) where: Base-Base interactions energy: -611.403 where: short stacking energy: -245.836 Base-Backbone interact. energy: -0.835 local terms energy: -286.251632 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -898.824716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.824716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.393792 (E_RNA) where: Base-Base interactions energy: -616.363 where: short stacking energy: -272.221 Base-Backbone interact. energy: 0.380 local terms energy: -294.410505 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -78.779 Dist. restrs. and SS energy: 11.569 (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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1271.188295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.188295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.576353 (E_RNA) where: Base-Base interactions energy: -876.801 where: short stacking energy: -385.458 Base-Backbone interact. energy: -1.093 local terms energy: -396.681591 where: bonds (distance) C4'-P energy: -75.087 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -81.670 flat angles P-C4'-P energy: -57.048 tors. eta vs tors. theta energy: -112.518 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1260.958535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.958535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.883309 (E_RNA) where: Base-Base interactions energy: -845.978 where: short stacking energy: -372.848 Base-Backbone interact. energy: 0.949 local terms energy: -417.854268 where: bonds (distance) C4'-P energy: -77.244 bonds (distance) P-C4' energy: -75.819 flat angles C4'-P-C4' energy: -87.263 flat angles P-C4'-P energy: -63.977 tors. eta vs tors. theta energy: -113.552 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1222.821405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.821405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.031933 (E_RNA) where: Base-Base interactions energy: -819.463 where: short stacking energy: -382.991 Base-Backbone interact. energy: -1.415 local terms energy: -404.153384 where: bonds (distance) C4'-P energy: -71.865 bonds (distance) P-C4' energy: -73.673 flat angles C4'-P-C4' energy: -89.758 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -114.421 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1212.218031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.218031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.128021 (E_RNA) where: Base-Base interactions energy: -822.366 where: short stacking energy: -361.542 Base-Backbone interact. energy: 0.865 local terms energy: -392.626252 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -78.633 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -64.489 tors. eta vs tors. theta energy: -107.168 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1170.598193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.598193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.875898 (E_RNA) where: Base-Base interactions energy: -814.195 where: short stacking energy: -353.900 Base-Backbone interact. energy: -0.979 local terms energy: -357.702699 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -67.706 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -103.635 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1110.886466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.886466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.866098 (E_RNA) where: Base-Base interactions energy: -758.203 where: short stacking energy: -323.908 Base-Backbone interact. energy: 0.079 local terms energy: -358.741823 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -83.458 flat angles P-C4'-P energy: -54.971 tors. eta vs tors. theta energy: -93.152 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1040.064597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.064597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.608499 (E_RNA) where: Base-Base interactions energy: -716.770 where: short stacking energy: -301.525 Base-Backbone interact. energy: 0.982 local terms energy: -328.820177 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -69.411 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -959.147369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.147369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.868613 (E_RNA) where: Base-Base interactions energy: -666.480 where: short stacking energy: -273.708 Base-Backbone interact. energy: -0.853 local terms energy: -295.535174 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -953.911982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.911982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.724808 (E_RNA) where: Base-Base interactions energy: -640.868 where: short stacking energy: -280.887 Base-Backbone interact. energy: 3.771 local terms energy: -327.628179 where: bonds (distance) C4'-P energy: -65.143 bonds (distance) P-C4' energy: -69.053 flat angles C4'-P-C4' energy: -69.431 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -84.640 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -860.640746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.640746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.018053 (E_RNA) where: Base-Base interactions energy: -597.700 where: short stacking energy: -237.869 Base-Backbone interact. energy: -2.536 local terms energy: -278.782035 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -68.023 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 18.377 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1280.010851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.010851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.434216 (E_RNA) where: Base-Base interactions energy: -876.436 where: short stacking energy: -392.696 Base-Backbone interact. energy: -0.442 local terms energy: -405.556110 where: bonds (distance) C4'-P energy: -71.149 bonds (distance) P-C4' energy: -74.678 flat angles C4'-P-C4' energy: -78.865 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -121.366 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1271.301160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.301160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.453123 (E_RNA) where: Base-Base interactions energy: -881.244 where: short stacking energy: -403.732 Base-Backbone interact. energy: 0.477 local terms energy: -392.686205 where: bonds (distance) C4'-P energy: -62.707 bonds (distance) P-C4' energy: -78.608 flat angles C4'-P-C4' energy: -76.754 flat angles P-C4'-P energy: -54.743 tors. eta vs tors. theta energy: -119.874 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1206.029255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.029255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.027406 (E_RNA) where: Base-Base interactions energy: -839.525 where: short stacking energy: -373.699 Base-Backbone interact. energy: -0.358 local terms energy: -368.143754 where: bonds (distance) C4'-P energy: -69.110 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -84.471 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -100.702 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1205.226264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.226264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.634301 (E_RNA) where: Base-Base interactions energy: -827.432 where: short stacking energy: -366.903 Base-Backbone interact. energy: -1.326 local terms energy: -379.876793 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -82.316 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -113.741 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1181.846818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.846818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.107710 (E_RNA) where: Base-Base interactions energy: -808.434 where: short stacking energy: -370.584 Base-Backbone interact. energy: -1.303 local terms energy: -374.371043 where: bonds (distance) C4'-P energy: -70.069 bonds (distance) P-C4' energy: -65.201 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -56.197 tors. eta vs tors. theta energy: -107.229 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1106.236050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.236050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.656722 (E_RNA) where: Base-Base interactions energy: -743.486 where: short stacking energy: -291.096 Base-Backbone interact. energy: -1.527 local terms energy: -364.643576 where: bonds (distance) C4'-P energy: -75.572 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -85.647 flat angles P-C4'-P energy: -52.831 tors. eta vs tors. theta energy: -86.505 Dist. restrs. and SS energy: 3.421 (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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1037.584114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.584114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.995794 (E_RNA) where: Base-Base interactions energy: -702.888 where: short stacking energy: -315.671 Base-Backbone interact. energy: -1.870 local terms energy: -340.237891 where: bonds (distance) C4'-P energy: -70.623 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -92.657 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -955.200208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.200208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.060480 (E_RNA) where: Base-Base interactions energy: -651.289 where: short stacking energy: -284.454 Base-Backbone interact. energy: -0.515 local terms energy: -313.256161 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -64.347 flat angles C4'-P-C4' energy: -72.175 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -960.316350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.316350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.524448 (E_RNA) where: Base-Base interactions energy: -668.341 where: short stacking energy: -273.616 Base-Backbone interact. energy: -0.741 local terms energy: -299.441858 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -93.704 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -865.242445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.242445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.296747 (E_RNA) where: Base-Base interactions energy: -609.839 where: short stacking energy: -254.654 Base-Backbone interact. energy: 2.676 local terms energy: -274.133108 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 16.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1285.102427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.102427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.622985 (E_RNA) where: Base-Base interactions energy: -870.064 where: short stacking energy: -400.004 Base-Backbone interact. energy: 1.118 local terms energy: -419.677393 where: bonds (distance) C4'-P energy: -72.576 bonds (distance) P-C4' energy: -72.733 flat angles C4'-P-C4' energy: -90.023 flat angles P-C4'-P energy: -59.416 tors. eta vs tors. theta energy: -124.929 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1253.277908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.277908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.716928 (E_RNA) where: Base-Base interactions energy: -864.677 where: short stacking energy: -387.041 Base-Backbone interact. energy: -1.225 local terms energy: -389.814744 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -85.774 flat angles P-C4'-P energy: -54.184 tors. eta vs tors. theta energy: -116.725 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1221.807773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.807773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.970107 (E_RNA) where: Base-Base interactions energy: -832.914 where: short stacking energy: -374.138 Base-Backbone interact. energy: -0.369 local terms energy: -390.687531 where: bonds (distance) C4'-P energy: -70.508 bonds (distance) P-C4' energy: -69.527 flat angles C4'-P-C4' energy: -86.026 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -109.115 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1210.772443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.772443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.946326 (E_RNA) where: Base-Base interactions energy: -824.148 where: short stacking energy: -359.099 Base-Backbone interact. energy: -2.038 local terms energy: -387.760003 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -74.521 flat angles C4'-P-C4' energy: -78.637 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -115.730 Dist. restrs. and SS energy: 3.174 (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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1179.370672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.370672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.301471 (E_RNA) where: Base-Base interactions energy: -825.987 where: short stacking energy: -367.568 Base-Backbone interact. energy: -0.993 local terms energy: -355.322009 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -84.855 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -107.153 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1085.747859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.747859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.949022 (E_RNA) where: Base-Base interactions energy: -739.214 where: short stacking energy: -309.520 Base-Backbone interact. energy: 1.974 local terms energy: -352.708408 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -65.661 flat angles C4'-P-C4' energy: -86.564 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -94.134 Dist. restrs. and SS energy: 4.201 (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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1050.253103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.253103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.497375 (E_RNA) where: Base-Base interactions energy: -740.307 where: short stacking energy: -312.821 Base-Backbone interact. energy: 3.594 local terms energy: -319.783713 where: bonds (distance) C4'-P energy: -73.865 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -69.310 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -87.192 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -915.638485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.638485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.534401 (E_RNA) where: Base-Base interactions energy: -622.202 where: short stacking energy: -263.985 Base-Backbone interact. energy: -0.993 local terms energy: -300.339984 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -71.896 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -944.872899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.872899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.375670 (E_RNA) where: Base-Base interactions energy: -655.185 where: short stacking energy: -285.484 Base-Backbone interact. energy: -1.861 local terms energy: -304.330371 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -86.118 Dist. restrs. and SS energy: 16.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -868.533829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.533829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.381834 (E_RNA) where: Base-Base interactions energy: -608.441 where: short stacking energy: -242.072 Base-Backbone interact. energy: 6.707 local terms energy: -275.648271 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -67.047 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1276.701906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.701906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.774294 (E_RNA) where: Base-Base interactions energy: -875.201 where: short stacking energy: -398.644 Base-Backbone interact. energy: 1.668 local terms energy: -406.241421 where: bonds (distance) C4'-P energy: -74.870 bonds (distance) P-C4' energy: -74.041 flat angles C4'-P-C4' energy: -86.321 flat angles P-C4'-P energy: -55.554 tors. eta vs tors. theta energy: -115.455 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1253.420969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.420969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.970476 (E_RNA) where: Base-Base interactions energy: -835.567 where: short stacking energy: -380.076 Base-Backbone interact. energy: -0.454 local terms energy: -418.949713 where: bonds (distance) C4'-P energy: -74.991 bonds (distance) P-C4' energy: -83.721 flat angles C4'-P-C4' energy: -84.252 flat angles P-C4'-P energy: -64.510 tors. eta vs tors. theta energy: -111.475 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1240.115986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.115986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.317789 (E_RNA) where: Base-Base interactions energy: -851.076 where: short stacking energy: -389.798 Base-Backbone interact. energy: -0.828 local terms energy: -390.413252 where: bonds (distance) C4'-P energy: -67.340 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -86.419 flat angles P-C4'-P energy: -56.740 tors. eta vs tors. theta energy: -113.882 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1202.462284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.462284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.082697 (E_RNA) where: Base-Base interactions energy: -829.744 where: short stacking energy: -356.995 Base-Backbone interact. energy: -0.059 local terms energy: -375.279767 where: bonds (distance) C4'-P energy: -70.854 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -88.910 flat angles P-C4'-P energy: -42.968 tors. eta vs tors. theta energy: -114.954 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1160.866091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.866091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.336525 (E_RNA) where: Base-Base interactions energy: -813.741 where: short stacking energy: -373.965 Base-Backbone interact. energy: -1.510 local terms energy: -349.085887 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -73.400 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -109.891 Dist. restrs. and SS energy: 3.470 (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: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1077.044970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.044970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.633487 (E_RNA) where: Base-Base interactions energy: -740.725 where: short stacking energy: -316.536 Base-Backbone interact. energy: 3.001 local terms energy: -343.909031 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -93.245 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1070.414901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.414901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.507152 (E_RNA) where: Base-Base interactions energy: -727.651 where: short stacking energy: -313.769 Base-Backbone interact. energy: 1.232 local terms energy: -350.088117 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -71.028 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -67.956 tors. eta vs tors. theta energy: -88.721 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -949.526911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.526911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.054888 (E_RNA) where: Base-Base interactions energy: -660.258 where: short stacking energy: -261.842 Base-Backbone interact. energy: -1.834 local terms energy: -296.963190 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -65.832 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 9.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -882.139826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.139826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.770522 (E_RNA) where: Base-Base interactions energy: -618.091 where: short stacking energy: -275.877 Base-Backbone interact. energy: 0.376 local terms energy: -278.055619 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -62.556 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: 13.631 (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: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -901.931035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.931035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.533541 (E_RNA) where: Base-Base interactions energy: -622.101 where: short stacking energy: -260.210 Base-Backbone interact. energy: 1.067 local terms energy: -289.499413 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -67.697 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -74.113 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1289.871671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.871671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.947376 (E_RNA) where: Base-Base interactions energy: -853.806 where: short stacking energy: -391.504 Base-Backbone interact. energy: 0.798 local terms energy: -438.939402 where: bonds (distance) C4'-P energy: -79.593 bonds (distance) P-C4' energy: -85.463 flat angles C4'-P-C4' energy: -93.142 flat angles P-C4'-P energy: -62.021 tors. eta vs tors. theta energy: -118.720 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1258.441637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.441637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.085094 (E_RNA) where: Base-Base interactions energy: -845.348 where: short stacking energy: -378.778 Base-Backbone interact. energy: 0.772 local terms energy: -415.509080 where: bonds (distance) C4'-P energy: -71.619 bonds (distance) P-C4' energy: -75.404 flat angles C4'-P-C4' energy: -76.217 flat angles P-C4'-P energy: -68.012 tors. eta vs tors. theta energy: -124.257 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1232.137517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.137517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.422615 (E_RNA) where: Base-Base interactions energy: -832.350 where: short stacking energy: -372.974 Base-Backbone interact. energy: -1.074 local terms energy: -401.998926 where: bonds (distance) C4'-P energy: -66.733 bonds (distance) P-C4' energy: -72.154 flat angles C4'-P-C4' energy: -86.405 flat angles P-C4'-P energy: -60.344 tors. eta vs tors. theta energy: -116.363 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1211.572995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.572995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.374378 (E_RNA) where: Base-Base interactions energy: -818.651 where: short stacking energy: -379.189 Base-Backbone interact. energy: -0.332 local terms energy: -396.391202 where: bonds (distance) C4'-P energy: -71.641 bonds (distance) P-C4' energy: -73.387 flat angles C4'-P-C4' energy: -83.776 flat angles P-C4'-P energy: -52.701 tors. eta vs tors. theta energy: -114.887 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1176.049665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.049665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.724446 (E_RNA) where: Base-Base interactions energy: -797.658 where: short stacking energy: -346.294 Base-Backbone interact. energy: -1.641 local terms energy: -379.426199 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -75.522 flat angles C4'-P-C4' energy: -79.096 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -105.234 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1106.431134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.431134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.963849 (E_RNA) where: Base-Base interactions energy: -762.984 where: short stacking energy: -314.712 Base-Backbone interact. energy: -1.269 local terms energy: -346.709865 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -68.158 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -85.553 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1041.123282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.123282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.746462 (E_RNA) where: Base-Base interactions energy: -698.657 where: short stacking energy: -304.229 Base-Backbone interact. energy: -1.723 local terms energy: -346.366227 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -76.311 flat angles P-C4'-P energy: -52.032 tors. eta vs tors. theta energy: -90.467 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -954.384905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.384905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.219357 (E_RNA) where: Base-Base interactions energy: -642.196 where: short stacking energy: -268.815 Base-Backbone interact. energy: -1.449 local terms energy: -318.573531 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -82.943 Dist. restrs. and SS energy: 7.834 (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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -895.040413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.040413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.605836 (E_RNA) where: Base-Base interactions energy: -620.136 where: short stacking energy: -243.494 Base-Backbone interact. energy: -3.006 local terms energy: -282.463220 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -49.899 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 10.565 (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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -827.553559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.553559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.319574 (E_RNA) where: Base-Base interactions energy: -557.315 where: short stacking energy: -243.762 Base-Backbone interact. energy: -0.396 local terms energy: -283.607859 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 13.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1297.208464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.208464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.462190 (E_RNA) where: Base-Base interactions energy: -882.663 where: short stacking energy: -394.816 Base-Backbone interact. energy: 1.815 local terms energy: -418.613910 where: bonds (distance) C4'-P energy: -79.245 bonds (distance) P-C4' energy: -75.134 flat angles C4'-P-C4' energy: -83.661 flat angles P-C4'-P energy: -63.921 tors. eta vs tors. theta energy: -116.653 Dist. restrs. and SS energy: 2.254 (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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1257.150649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.150649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.345722 (E_RNA) where: Base-Base interactions energy: -862.404 where: short stacking energy: -385.361 Base-Backbone interact. energy: 2.788 local terms energy: -399.728993 where: bonds (distance) C4'-P energy: -69.172 bonds (distance) P-C4' energy: -65.109 flat angles C4'-P-C4' energy: -86.474 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -117.195 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1226.349847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.349847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.237577 (E_RNA) where: Base-Base interactions energy: -808.661 where: short stacking energy: -362.812 Base-Backbone interact. energy: -1.317 local terms energy: -418.259115 where: bonds (distance) C4'-P energy: -72.821 bonds (distance) P-C4' energy: -78.458 flat angles C4'-P-C4' energy: -88.729 flat angles P-C4'-P energy: -59.602 tors. eta vs tors. theta energy: -118.649 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1216.579226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.579226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.630696 (E_RNA) where: Base-Base interactions energy: -845.763 where: short stacking energy: -366.533 Base-Backbone interact. energy: -0.108 local terms energy: -373.759607 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -68.775 flat angles C4'-P-C4' energy: -77.014 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -112.750 Dist. restrs. and SS energy: 3.051 (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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1176.377946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.377946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.542591 (E_RNA) where: Base-Base interactions energy: -825.644 where: short stacking energy: -377.580 Base-Backbone interact. energy: 1.827 local terms energy: -354.725672 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -79.045 flat angles C4'-P-C4' energy: -71.774 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -103.982 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1101.705761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.705761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.684146 (E_RNA) where: Base-Base interactions energy: -745.971 where: short stacking energy: -318.596 Base-Backbone interact. energy: -0.903 local terms energy: -359.809746 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -62.667 flat angles C4'-P-C4' energy: -74.983 flat angles P-C4'-P energy: -61.654 tors. eta vs tors. theta energy: -91.750 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1066.446102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.446102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.039428 (E_RNA) where: Base-Base interactions energy: -734.755 where: short stacking energy: -317.464 Base-Backbone interact. energy: -0.382 local terms energy: -338.902567 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -70.508 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -89.795 Dist. restrs. and SS energy: 7.593 (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: 131 Temperature: 1.250000 Total energy: -947.104776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.104776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.964050 (E_RNA) where: Base-Base interactions energy: -653.411 where: short stacking energy: -269.276 Base-Backbone interact. energy: -1.559 local terms energy: -300.993996 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -73.655 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -78.868 Dist. restrs. and SS energy: 8.859 (S_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: 131 Temperature: 1.300000 Total energy: -885.457069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.457069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.069048 (E_RNA) where: Base-Base interactions energy: -589.972 where: short stacking energy: -253.436 Base-Backbone interact. energy: 2.258 local terms energy: -312.355459 where: bonds (distance) C4'-P energy: -69.290 bonds (distance) P-C4' energy: -63.716 flat angles C4'-P-C4' energy: -70.639 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -840.854503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.854503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.434816 (E_RNA) where: Base-Base interactions energy: -583.704 where: short stacking energy: -246.919 Base-Backbone interact. energy: -2.572 local terms energy: -270.159055 where: bonds (distance) C4'-P energy: -63.334 bonds (distance) P-C4' energy: -72.294 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 15.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1266.873556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.873556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.447003 (E_RNA) where: Base-Base interactions energy: -868.688 where: short stacking energy: -405.548 Base-Backbone interact. energy: -1.479 local terms energy: -399.280913 where: bonds (distance) C4'-P energy: -65.084 bonds (distance) P-C4' energy: -68.242 flat angles C4'-P-C4' energy: -85.517 flat angles P-C4'-P energy: -62.145 tors. eta vs tors. theta energy: -118.292 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1261.548432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.548432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.667266 (E_RNA) where: Base-Base interactions energy: -868.719 where: short stacking energy: -387.509 Base-Backbone interact. energy: 0.077 local terms energy: -395.025455 where: bonds (distance) C4'-P energy: -72.704 bonds (distance) P-C4' energy: -65.068 flat angles C4'-P-C4' energy: -87.048 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -115.106 Dist. restrs. and SS energy: 2.119 (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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1229.883215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.883215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.336850 (E_RNA) where: Base-Base interactions energy: -848.186 where: short stacking energy: -389.711 Base-Backbone interact. energy: 1.629 local terms energy: -386.780059 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -90.074 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -121.874 Dist. restrs. and SS energy: 3.454 (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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1215.271916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.271916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.138975 (E_RNA) where: Base-Base interactions energy: -824.110 where: short stacking energy: -379.080 Base-Backbone interact. energy: -2.162 local terms energy: -390.867536 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -76.935 flat angles C4'-P-C4' energy: -81.998 flat angles P-C4'-P energy: -53.130 tors. eta vs tors. theta energy: -122.734 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1185.170904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.170904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.111540 (E_RNA) where: Base-Base interactions energy: -807.578 where: short stacking energy: -343.653 Base-Backbone interact. energy: 0.072 local terms energy: -379.605597 where: bonds (distance) C4'-P energy: -69.556 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -76.496 flat angles P-C4'-P energy: -62.078 tors. eta vs tors. theta energy: -109.927 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1106.743224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.743224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.768963 (E_RNA) where: Base-Base interactions energy: -757.379 where: short stacking energy: -318.413 Base-Backbone interact. energy: 1.019 local terms energy: -356.408376 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -78.367 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1028.918365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.918365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.873265 (E_RNA) where: Base-Base interactions energy: -710.988 where: short stacking energy: -298.659 Base-Backbone interact. energy: -0.028 local terms energy: -325.857536 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -77.674 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -959.721188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.721188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.229292 (E_RNA) where: Base-Base interactions energy: -660.460 where: short stacking energy: -291.729 Base-Backbone interact. energy: -1.194 local terms energy: -303.575113 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -74.255 Dist. restrs. and SS energy: 5.508 (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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -864.582529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.582529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.381541 (E_RNA) where: Base-Base interactions energy: -593.347 where: short stacking energy: -258.015 Base-Backbone interact. energy: -1.855 local terms energy: -282.180478 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: 12.799 (S_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: 132 Temperature: 1.350000 Total energy: -881.564887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.564887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.112298 (E_RNA) where: Base-Base interactions energy: -614.334 where: short stacking energy: -249.863 Base-Backbone interact. energy: -0.220 local terms energy: -278.558773 where: bonds (distance) C4'-P energy: -64.771 bonds (distance) P-C4' energy: -66.872 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: 11.547 (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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1279.233201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.233201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.175711 (E_RNA) where: Base-Base interactions energy: -866.766 where: short stacking energy: -396.479 Base-Backbone interact. energy: -0.385 local terms energy: -416.024747 where: bonds (distance) C4'-P energy: -75.930 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -84.837 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -127.872 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1258.645912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.645912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.563288 (E_RNA) where: Base-Base interactions energy: -843.177 where: short stacking energy: -383.256 Base-Backbone interact. energy: -1.997 local terms energy: -416.388967 where: bonds (distance) C4'-P energy: -71.083 bonds (distance) P-C4' energy: -84.545 flat angles C4'-P-C4' energy: -91.430 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -115.811 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1232.809446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.809446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.745988 (E_RNA) where: Base-Base interactions energy: -831.776 where: short stacking energy: -363.149 Base-Backbone interact. energy: 0.975 local terms energy: -404.944796 where: bonds (distance) C4'-P energy: -73.665 bonds (distance) P-C4' energy: -75.615 flat angles C4'-P-C4' energy: -82.332 flat angles P-C4'-P energy: -68.449 tors. eta vs tors. theta energy: -104.883 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1214.062670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.062670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.487533 (E_RNA) where: Base-Base interactions energy: -817.426 where: short stacking energy: -355.728 Base-Backbone interact. energy: -1.121 local terms energy: -397.940513 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -86.657 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -110.519 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1189.039885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.039885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.502128 (E_RNA) where: Base-Base interactions energy: -799.348 where: short stacking energy: -343.723 Base-Backbone interact. energy: -0.514 local terms energy: -391.640646 where: bonds (distance) C4'-P energy: -66.664 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -85.695 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -108.350 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1109.693227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.693227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.160409 (E_RNA) where: Base-Base interactions energy: -767.511 where: short stacking energy: -334.047 Base-Backbone interact. energy: 0.597 local terms energy: -348.246962 where: bonds (distance) C4'-P energy: -76.465 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -88.532 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1031.981160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.981160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.435540 (E_RNA) where: Base-Base interactions energy: -710.265 where: short stacking energy: -287.605 Base-Backbone interact. energy: -1.345 local terms energy: -327.825484 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -78.882 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: 7.454 (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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -956.911577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.911577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.540722 (E_RNA) where: Base-Base interactions energy: -632.910 where: short stacking energy: -273.602 Base-Backbone interact. energy: -2.159 local terms energy: -331.472291 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -72.881 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: 9.629 (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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -876.065471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.065471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.910786 (E_RNA) where: Base-Base interactions energy: -587.701 where: short stacking energy: -260.439 Base-Backbone interact. energy: -2.285 local terms energy: -308.925297 where: bonds (distance) C4'-P energy: -71.020 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -71.179 Dist. restrs. and SS energy: 22.845 (S_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: 133 Temperature: 1.350000 Total energy: -857.217702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.217702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.229000 (E_RNA) where: Base-Base interactions energy: -608.770 where: short stacking energy: -265.093 Base-Backbone interact. energy: 0.059 local terms energy: -260.518017 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1288.430403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.430403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.031408 (E_RNA) where: Base-Base interactions energy: -883.268 where: short stacking energy: -390.190 Base-Backbone interact. energy: -0.842 local terms energy: -407.921270 where: bonds (distance) C4'-P energy: -76.223 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -83.966 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -120.618 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1267.593216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.593216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.152953 (E_RNA) where: Base-Base interactions energy: -844.025 where: short stacking energy: -379.656 Base-Backbone interact. energy: -0.817 local terms energy: -425.311483 where: bonds (distance) C4'-P energy: -76.833 bonds (distance) P-C4' energy: -84.740 flat angles C4'-P-C4' energy: -84.626 flat angles P-C4'-P energy: -55.028 tors. eta vs tors. theta energy: -124.085 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1253.452942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.452942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.152748 (E_RNA) where: Base-Base interactions energy: -843.403 where: short stacking energy: -376.197 Base-Backbone interact. energy: 0.465 local terms energy: -412.214487 where: bonds (distance) C4'-P energy: -74.687 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -84.845 flat angles P-C4'-P energy: -67.781 tors. eta vs tors. theta energy: -113.960 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1210.056194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.056194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.450839 (E_RNA) where: Base-Base interactions energy: -817.752 where: short stacking energy: -357.297 Base-Backbone interact. energy: 0.081 local terms energy: -395.780560 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -80.784 flat angles P-C4'-P energy: -59.667 tors. eta vs tors. theta energy: -115.977 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1184.903801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.903801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.613323 (E_RNA) where: Base-Base interactions energy: -807.554 where: short stacking energy: -354.096 Base-Backbone interact. energy: -3.008 local terms energy: -377.052201 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -77.160 flat angles C4'-P-C4' energy: -82.121 flat angles P-C4'-P energy: -52.692 tors. eta vs tors. theta energy: -99.703 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1094.465283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.465283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.605377 (E_RNA) where: Base-Base interactions energy: -748.202 where: short stacking energy: -314.465 Base-Backbone interact. energy: -1.338 local terms energy: -349.066097 where: bonds (distance) C4'-P energy: -73.438 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -70.401 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -92.048 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1033.043358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.043358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.309567 (E_RNA) where: Base-Base interactions energy: -723.210 where: short stacking energy: -303.332 Base-Backbone interact. energy: -0.891 local terms energy: -311.208277 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -84.750 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -933.158201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.158201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.191804 (E_RNA) where: Base-Base interactions energy: -631.981 where: short stacking energy: -264.945 Base-Backbone interact. energy: 1.033 local terms energy: -311.243857 where: bonds (distance) C4'-P energy: -71.904 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 9.034 (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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -867.756995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.756995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.769933 (E_RNA) where: Base-Base interactions energy: -590.026 where: short stacking energy: -251.129 Base-Backbone interact. energy: -0.318 local terms energy: -283.425553 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -67.546 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -834.059515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.059515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.064056 (E_RNA) where: Base-Base interactions energy: -588.503 where: short stacking energy: -232.491 Base-Backbone interact. energy: -0.584 local terms energy: -253.976737 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1272.388783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.388783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.462218 (E_RNA) where: Base-Base interactions energy: -862.225 where: short stacking energy: -386.959 Base-Backbone interact. energy: -0.582 local terms energy: -412.654833 where: bonds (distance) C4'-P energy: -78.308 bonds (distance) P-C4' energy: -72.079 flat angles C4'-P-C4' energy: -87.251 flat angles P-C4'-P energy: -57.756 tors. eta vs tors. theta energy: -117.260 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1265.396340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.396340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.531507 (E_RNA) where: Base-Base interactions energy: -865.136 where: short stacking energy: -392.824 Base-Backbone interact. energy: -0.830 local terms energy: -401.565303 where: bonds (distance) C4'-P energy: -66.698 bonds (distance) P-C4' energy: -74.853 flat angles C4'-P-C4' energy: -87.737 flat angles P-C4'-P energy: -62.761 tors. eta vs tors. theta energy: -109.517 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1234.086126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.086126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.388152 (E_RNA) where: Base-Base interactions energy: -835.623 where: short stacking energy: -394.017 Base-Backbone interact. energy: 1.526 local terms energy: -401.290484 where: bonds (distance) C4'-P energy: -72.568 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -87.954 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -110.746 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1209.929235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.929235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.616405 (E_RNA) where: Base-Base interactions energy: -819.343 where: short stacking energy: -359.193 Base-Backbone interact. energy: -0.194 local terms energy: -393.079238 where: bonds (distance) C4'-P energy: -67.932 bonds (distance) P-C4' energy: -73.700 flat angles C4'-P-C4' energy: -81.830 flat angles P-C4'-P energy: -60.832 tors. eta vs tors. theta energy: -108.786 Dist. restrs. and SS energy: 2.687 (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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1178.059191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.059191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.267196 (E_RNA) where: Base-Base interactions energy: -806.280 where: short stacking energy: -364.306 Base-Backbone interact. energy: -1.494 local terms energy: -372.492760 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -78.664 flat angles P-C4'-P energy: -53.136 tors. eta vs tors. theta energy: -110.546 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1095.132103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.132103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.823666 (E_RNA) where: Base-Base interactions energy: -753.419 where: short stacking energy: -325.690 Base-Backbone interact. energy: -0.978 local terms energy: -344.426815 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -75.141 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -100.627 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1046.600402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.600402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.634521 (E_RNA) where: Base-Base interactions energy: -709.012 where: short stacking energy: -301.395 Base-Backbone interact. energy: -1.210 local terms energy: -341.412565 where: bonds (distance) C4'-P energy: -75.282 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -74.146 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -92.990 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -943.544362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.544362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.350295 (E_RNA) where: Base-Base interactions energy: -646.790 where: short stacking energy: -276.482 Base-Backbone interact. energy: 0.504 local terms energy: -306.064206 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -74.755 Dist. restrs. and SS energy: 8.806 (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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -875.884563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.884563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.032284 (E_RNA) where: Base-Base interactions energy: -597.886 where: short stacking energy: -249.661 Base-Backbone interact. energy: -0.723 local terms energy: -289.423216 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: 12.148 (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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -863.728620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.728620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.308962 (E_RNA) where: Base-Base interactions energy: -586.237 where: short stacking energy: -244.405 Base-Backbone interact. energy: -0.697 local terms energy: -300.375312 where: bonds (distance) C4'-P energy: -71.197 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: 23.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1291.556015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.556015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.484136 (E_RNA) where: Base-Base interactions energy: -863.005 where: short stacking energy: -380.186 Base-Backbone interact. energy: -1.848 local terms energy: -428.631175 where: bonds (distance) C4'-P energy: -85.034 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -89.811 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -118.489 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1269.357985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.357985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.820910 (E_RNA) where: Base-Base interactions energy: -861.196 where: short stacking energy: -397.037 Base-Backbone interact. energy: -2.492 local terms energy: -408.132929 where: bonds (distance) C4'-P energy: -68.352 bonds (distance) P-C4' energy: -74.949 flat angles C4'-P-C4' energy: -86.136 flat angles P-C4'-P energy: -55.998 tors. eta vs tors. theta energy: -122.699 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1271.280590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.280590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.620787 (E_RNA) where: Base-Base interactions energy: -865.667 where: short stacking energy: -386.944 Base-Backbone interact. energy: 0.864 local terms energy: -408.818532 where: bonds (distance) C4'-P energy: -66.304 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -86.666 flat angles P-C4'-P energy: -68.209 tors. eta vs tors. theta energy: -113.798 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1181.939154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.939154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.594844 (E_RNA) where: Base-Base interactions energy: -807.417 where: short stacking energy: -365.070 Base-Backbone interact. energy: -1.520 local terms energy: -375.658456 where: bonds (distance) C4'-P energy: -65.335 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -84.672 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -106.027 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1179.894376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.894376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.393452 (E_RNA) where: Base-Base interactions energy: -803.562 where: short stacking energy: -355.011 Base-Backbone interact. energy: -1.075 local terms energy: -377.755981 where: bonds (distance) C4'-P energy: -69.228 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -87.360 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -109.147 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1121.957962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.957962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.429922 (E_RNA) where: Base-Base interactions energy: -787.029 where: short stacking energy: -332.782 Base-Backbone interact. energy: -1.408 local terms energy: -338.992929 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -67.097 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -95.976 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1035.060485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.060485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.042250 (E_RNA) where: Base-Base interactions energy: -694.104 where: short stacking energy: -295.514 Base-Backbone interact. energy: 0.573 local terms energy: -344.511646 where: bonds (distance) C4'-P energy: -66.128 bonds (distance) P-C4' energy: -77.194 flat angles C4'-P-C4' energy: -76.427 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1010.898733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.898733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.190788 (E_RNA) where: Base-Base interactions energy: -684.574 where: short stacking energy: -292.482 Base-Backbone interact. energy: 0.773 local terms energy: -332.389790 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -72.694 flat angles P-C4'-P energy: -52.724 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: 5.292 (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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -835.901514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.901514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.718163 (E_RNA) where: Base-Base interactions energy: -563.626 where: short stacking energy: -217.018 Base-Backbone interact. energy: -0.932 local terms energy: -281.160807 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -79.713 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -864.932687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.932687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.449863 (E_RNA) where: Base-Base interactions energy: -590.652 where: short stacking energy: -231.509 Base-Backbone interact. energy: 0.839 local terms energy: -287.637155 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -67.615 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 12.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1285.496186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.496186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.240387 (E_RNA) where: Base-Base interactions energy: -859.503 where: short stacking energy: -396.159 Base-Backbone interact. energy: -2.210 local terms energy: -426.527503 where: bonds (distance) C4'-P energy: -73.393 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -86.549 flat angles P-C4'-P energy: -69.940 tors. eta vs tors. theta energy: -117.648 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1262.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.868526 (E_RNA) where: Base-Base interactions energy: -841.407 where: short stacking energy: -378.555 Base-Backbone interact. energy: 0.874 local terms energy: -425.335752 where: bonds (distance) C4'-P energy: -77.532 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -84.783 flat angles P-C4'-P energy: -67.063 tors. eta vs tors. theta energy: -125.406 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1221.930682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.930682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.504164 (E_RNA) where: Base-Base interactions energy: -836.436 where: short stacking energy: -380.375 Base-Backbone interact. energy: -0.298 local terms energy: -388.770110 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -73.018 flat angles C4'-P-C4' energy: -80.256 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -118.227 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1201.089064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.089064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.150341 (E_RNA) where: Base-Base interactions energy: -833.239 where: short stacking energy: -359.125 Base-Backbone interact. energy: 0.005 local terms energy: -370.916774 where: bonds (distance) C4'-P energy: -64.943 bonds (distance) P-C4' energy: -65.984 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -107.730 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1185.245546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.245546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.572387 (E_RNA) where: Base-Base interactions energy: -823.497 where: short stacking energy: -354.835 Base-Backbone interact. energy: -0.457 local terms energy: -363.618575 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -86.641 flat angles P-C4'-P energy: -51.282 tors. eta vs tors. theta energy: -100.439 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1076.752861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.752861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.241339 (E_RNA) where: Base-Base interactions energy: -729.910 where: short stacking energy: -314.987 Base-Backbone interact. energy: -0.323 local terms energy: -353.008555 where: bonds (distance) C4'-P energy: -73.347 bonds (distance) P-C4' energy: -74.037 flat angles C4'-P-C4' energy: -73.670 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -86.538 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1061.723934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.723934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.981532 (E_RNA) where: Base-Base interactions energy: -741.642 where: short stacking energy: -322.963 Base-Backbone interact. energy: -0.533 local terms energy: -324.806888 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -88.746 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -953.222312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.222312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.599774 (E_RNA) where: Base-Base interactions energy: -644.962 where: short stacking energy: -283.401 Base-Backbone interact. energy: -2.503 local terms energy: -315.134586 where: bonds (distance) C4'-P energy: -64.631 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -83.255 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -852.526825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.526825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.018495 (E_RNA) where: Base-Base interactions energy: -568.633 where: short stacking energy: -228.820 Base-Backbone interact. energy: -0.535 local terms energy: -291.850372 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -65.632 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 8.492 (S_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: 137 Temperature: 1.350000 Total energy: -849.951274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.951274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.101062 (E_RNA) where: Base-Base interactions energy: -566.930 where: short stacking energy: -231.841 Base-Backbone interact. energy: 1.965 local terms energy: -300.136492 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -72.622 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: 15.150 (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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1280.173283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.173283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.078122 (E_RNA) where: Base-Base interactions energy: -860.234 where: short stacking energy: -379.936 Base-Backbone interact. energy: -1.193 local terms energy: -421.651558 where: bonds (distance) C4'-P energy: -75.705 bonds (distance) P-C4' energy: -79.669 flat angles C4'-P-C4' energy: -89.531 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: -115.867 Dist. restrs. and SS energy: 2.905 (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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1261.718013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.718013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.343341 (E_RNA) where: Base-Base interactions energy: -862.018 where: short stacking energy: -387.211 Base-Backbone interact. energy: -0.076 local terms energy: -402.249820 where: bonds (distance) C4'-P energy: -65.382 bonds (distance) P-C4' energy: -75.972 flat angles C4'-P-C4' energy: -86.365 flat angles P-C4'-P energy: -57.512 tors. eta vs tors. theta energy: -117.019 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1233.348813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.348813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.460427 (E_RNA) where: Base-Base interactions energy: -847.407 where: short stacking energy: -382.928 Base-Backbone interact. energy: -1.332 local terms energy: -386.721368 where: bonds (distance) C4'-P energy: -62.682 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -81.761 flat angles P-C4'-P energy: -60.683 tors. eta vs tors. theta energy: -116.757 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1211.100718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.100718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.259213 (E_RNA) where: Base-Base interactions energy: -826.995 where: short stacking energy: -367.409 Base-Backbone interact. energy: 0.684 local terms energy: -385.948082 where: bonds (distance) C4'-P energy: -75.125 bonds (distance) P-C4' energy: -73.412 flat angles C4'-P-C4' energy: -80.053 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -111.666 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1192.951888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.951888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.527804 (E_RNA) where: Base-Base interactions energy: -815.744 where: short stacking energy: -353.806 Base-Backbone interact. energy: -0.069 local terms energy: -379.714464 where: bonds (distance) C4'-P energy: -69.726 bonds (distance) P-C4' energy: -74.315 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -53.408 tors. eta vs tors. theta energy: -104.118 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1082.236794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.236794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.353861 (E_RNA) where: Base-Base interactions energy: -754.135 where: short stacking energy: -324.289 Base-Backbone interact. energy: -0.277 local terms energy: -333.942081 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -67.058 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -85.944 Dist. restrs. and SS energy: 6.117 (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: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1062.423897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.423897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.569488 (E_RNA) where: Base-Base interactions energy: -735.773 where: short stacking energy: -307.863 Base-Backbone interact. energy: 6.110 local terms energy: -337.906557 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -68.618 flat angles C4'-P-C4' energy: -77.158 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -85.112 Dist. restrs. and SS energy: 5.146 (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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -956.392464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.392464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.871580 (E_RNA) where: Base-Base interactions energy: -643.016 where: short stacking energy: -283.163 Base-Backbone interact. energy: -1.048 local terms energy: -324.808155 where: bonds (distance) C4'-P energy: -74.889 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -50.326 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: 12.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -868.000194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.000194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.988832 (E_RNA) where: Base-Base interactions energy: -572.024 where: short stacking energy: -251.798 Base-Backbone interact. energy: -1.590 local terms energy: -309.375112 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -67.629 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -854.496061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.496061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.731977 (E_RNA) where: Base-Base interactions energy: -573.331 where: short stacking energy: -229.115 Base-Backbone interact. energy: -0.619 local terms energy: -296.781663 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 16.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1279.137772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.137772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.513311 (E_RNA) where: Base-Base interactions energy: -860.059 where: short stacking energy: -389.768 Base-Backbone interact. energy: -2.644 local terms energy: -418.809759 where: bonds (distance) C4'-P energy: -75.875 bonds (distance) P-C4' energy: -73.873 flat angles C4'-P-C4' energy: -87.752 flat angles P-C4'-P energy: -58.375 tors. eta vs tors. theta energy: -122.934 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1268.142292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.142292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.111934 (E_RNA) where: Base-Base interactions energy: -863.592 where: short stacking energy: -384.676 Base-Backbone interact. energy: -0.941 local terms energy: -406.579317 where: bonds (distance) C4'-P energy: -80.701 bonds (distance) P-C4' energy: -71.031 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -122.275 Dist. restrs. and SS energy: 2.970 (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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1197.808438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.808438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.626246 (E_RNA) where: Base-Base interactions energy: -836.666 where: short stacking energy: -363.086 Base-Backbone interact. energy: 0.878 local terms energy: -364.838161 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -74.004 flat angles C4'-P-C4' energy: -75.726 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -109.835 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1224.604292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.604292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.807226 (E_RNA) where: Base-Base interactions energy: -842.092 where: short stacking energy: -391.379 Base-Backbone interact. energy: 1.318 local terms energy: -386.034029 where: bonds (distance) C4'-P energy: -70.034 bonds (distance) P-C4' energy: -68.262 flat angles C4'-P-C4' energy: -79.774 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -116.616 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1192.221713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.221713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.871533 (E_RNA) where: Base-Base interactions energy: -809.482 where: short stacking energy: -361.415 Base-Backbone interact. energy: -1.187 local terms energy: -383.202245 where: bonds (distance) C4'-P energy: -58.956 bonds (distance) P-C4' energy: -69.892 flat angles C4'-P-C4' energy: -84.196 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -112.381 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1090.112768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.112768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.653490 (E_RNA) where: Base-Base interactions energy: -752.240 where: short stacking energy: -312.158 Base-Backbone interact. energy: -1.596 local terms energy: -342.816987 where: bonds (distance) C4'-P energy: -72.143 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -70.360 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -89.300 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1063.088180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.088180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.989028 (E_RNA) where: Base-Base interactions energy: -746.534 where: short stacking energy: -312.448 Base-Backbone interact. energy: -1.662 local terms energy: -321.793159 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -70.188 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -80.633 Dist. restrs. and SS energy: 6.901 (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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -973.693279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.693279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.171256 (E_RNA) where: Base-Base interactions energy: -679.528 where: short stacking energy: -297.271 Base-Backbone interact. energy: -1.530 local terms energy: -303.113570 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 10.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -887.702352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.702352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.268696 (E_RNA) where: Base-Base interactions energy: -608.160 where: short stacking energy: -246.257 Base-Backbone interact. energy: -2.218 local terms energy: -289.890590 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: 12.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -826.917388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.917388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.068216 (E_RNA) where: Base-Base interactions energy: -576.273 where: short stacking energy: -244.879 Base-Backbone interact. energy: -1.069 local terms energy: -265.726261 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: 16.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1279.316545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.316545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.499226 (E_RNA) where: Base-Base interactions energy: -878.396 where: short stacking energy: -398.939 Base-Backbone interact. energy: -1.125 local terms energy: -401.977623 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -80.711 flat angles C4'-P-C4' energy: -78.217 flat angles P-C4'-P energy: -57.342 tors. eta vs tors. theta energy: -115.706 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1250.469417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.469417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.867427 (E_RNA) where: Base-Base interactions energy: -846.034 where: short stacking energy: -375.037 Base-Backbone interact. energy: -0.197 local terms energy: -407.635741 where: bonds (distance) C4'-P energy: -76.505 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -82.724 flat angles P-C4'-P energy: -59.356 tors. eta vs tors. theta energy: -117.458 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1234.610956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.610956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.708349 (E_RNA) where: Base-Base interactions energy: -853.212 where: short stacking energy: -387.804 Base-Backbone interact. energy: -1.465 local terms energy: -381.031364 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -92.463 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -113.790 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1196.540605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.540605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.441814 (E_RNA) where: Base-Base interactions energy: -810.043 where: short stacking energy: -361.901 Base-Backbone interact. energy: -0.232 local terms energy: -389.166626 where: bonds (distance) C4'-P energy: -76.999 bonds (distance) P-C4' energy: -75.404 flat angles C4'-P-C4' energy: -86.334 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -109.499 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1175.067659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.067659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.583758 (E_RNA) where: Base-Base interactions energy: -809.634 where: short stacking energy: -367.365 Base-Backbone interact. energy: -0.769 local terms energy: -367.181004 where: bonds (distance) C4'-P energy: -69.859 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -76.550 flat angles P-C4'-P energy: -60.386 tors. eta vs tors. theta energy: -105.811 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1066.962492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.962492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.243671 (E_RNA) where: Base-Base interactions energy: -716.146 where: short stacking energy: -307.575 Base-Backbone interact. energy: -0.338 local terms energy: -353.760474 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -78.231 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -98.864 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1068.710994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.710994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.743333 (E_RNA) where: Base-Base interactions energy: -742.996 where: short stacking energy: -317.561 Base-Backbone interact. energy: -1.167 local terms energy: -332.579724 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -66.498 flat angles P-C4'-P energy: -51.404 tors. eta vs tors. theta energy: -89.804 Dist. restrs. and SS energy: 8.032 (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: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -984.813947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.813947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.445216 (E_RNA) where: Base-Base interactions energy: -674.759 where: short stacking energy: -296.711 Base-Backbone interact. energy: 0.609 local terms energy: -319.295274 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -80.812 Dist. restrs. and SS energy: 8.631 (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: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -849.966309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.966309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.358107 (E_RNA) where: Base-Base interactions energy: -599.756 where: short stacking energy: -257.979 Base-Backbone interact. energy: 6.514 local terms energy: -268.116731 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -846.391912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.391912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.418708 (E_RNA) where: Base-Base interactions energy: -591.021 where: short stacking energy: -240.840 Base-Backbone interact. energy: 0.206 local terms energy: -271.603690 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -60.973 Dist. restrs. and SS energy: 16.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1291.398644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.398644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.945508 (E_RNA) where: Base-Base interactions energy: -878.498 where: short stacking energy: -382.761 Base-Backbone interact. energy: -1.633 local terms energy: -413.814495 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -82.320 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -63.206 tors. eta vs tors. theta energy: -111.588 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1267.497211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.497211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.008456 (E_RNA) where: Base-Base interactions energy: -861.955 where: short stacking energy: -395.441 Base-Backbone interact. energy: -0.994 local terms energy: -408.058926 where: bonds (distance) C4'-P energy: -70.808 bonds (distance) P-C4' energy: -72.095 flat angles C4'-P-C4' energy: -87.586 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -119.944 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1218.365319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.365319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.945224 (E_RNA) where: Base-Base interactions energy: -831.383 where: short stacking energy: -375.151 Base-Backbone interact. energy: 0.099 local terms energy: -390.660379 where: bonds (distance) C4'-P energy: -71.991 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -81.590 flat angles P-C4'-P energy: -64.516 tors. eta vs tors. theta energy: -115.601 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1167.390545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.390545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.311476 (E_RNA) where: Base-Base interactions energy: -796.977 where: short stacking energy: -360.476 Base-Backbone interact. energy: -0.815 local terms energy: -372.520309 where: bonds (distance) C4'-P energy: -69.180 bonds (distance) P-C4' energy: -69.927 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -59.345 tors. eta vs tors. theta energy: -101.674 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1154.056380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.056380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.932734 (E_RNA) where: Base-Base interactions energy: -796.652 where: short stacking energy: -355.649 Base-Backbone interact. energy: -2.033 local terms energy: -358.248012 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -80.697 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -97.977 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1087.675319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.675319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.350115 (E_RNA) where: Base-Base interactions energy: -741.478 where: short stacking energy: -316.364 Base-Backbone interact. energy: -2.025 local terms energy: -346.847209 where: bonds (distance) C4'-P energy: -64.176 bonds (distance) P-C4' energy: -64.801 flat angles C4'-P-C4' energy: -76.243 flat angles P-C4'-P energy: -56.197 tors. eta vs tors. theta energy: -85.429 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1062.671232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.671232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.902424 (E_RNA) where: Base-Base interactions energy: -721.743 where: short stacking energy: -306.468 Base-Backbone interact. energy: -0.394 local terms energy: -345.765611 where: bonds (distance) C4'-P energy: -74.548 bonds (distance) P-C4' energy: -69.757 flat angles C4'-P-C4' energy: -68.663 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -87.525 Dist. restrs. and SS energy: 5.231 (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: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -985.637339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.637339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.975861 (E_RNA) where: Base-Base interactions energy: -682.982 where: short stacking energy: -307.089 Base-Backbone interact. energy: -2.920 local terms energy: -308.074066 where: bonds (distance) C4'-P energy: -61.756 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -96.032 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -878.807204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.807204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.351422 (E_RNA) where: Base-Base interactions energy: -617.677 where: short stacking energy: -246.109 Base-Backbone interact. energy: -0.981 local terms energy: -272.693892 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 12.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -856.364447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.364447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.428870 (E_RNA) where: Base-Base interactions energy: -595.356 where: short stacking energy: -232.211 Base-Backbone interact. energy: 2.275 local terms energy: -275.347812 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 12.064 (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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1299.344761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.344761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.075191 (E_RNA) where: Base-Base interactions energy: -891.322 where: short stacking energy: -395.801 Base-Backbone interact. energy: -0.626 local terms energy: -411.127555 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -75.410 flat angles C4'-P-C4' energy: -92.684 flat angles P-C4'-P energy: -63.175 tors. eta vs tors. theta energy: -117.216 Dist. restrs. and SS energy: 3.730 (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: 142 Temperature: 0.950000 Total energy: -1262.148467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.148467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.862589 (E_RNA) where: Base-Base interactions energy: -866.336 where: short stacking energy: -388.216 Base-Backbone interact. energy: -1.344 local terms energy: -396.182191 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -72.765 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -54.968 tors. eta vs tors. theta energy: -121.006 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1219.452453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.452453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.977984 (E_RNA) where: Base-Base interactions energy: -830.641 where: short stacking energy: -369.837 Base-Backbone interact. energy: -0.922 local terms energy: -390.415042 where: bonds (distance) C4'-P energy: -73.954 bonds (distance) P-C4' energy: -69.363 flat angles C4'-P-C4' energy: -79.731 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -114.437 Dist. restrs. and SS energy: 2.526 (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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1205.979692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.979692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.788746 (E_RNA) where: Base-Base interactions energy: -830.371 where: short stacking energy: -367.801 Base-Backbone interact. energy: -0.669 local terms energy: -377.748740 where: bonds (distance) C4'-P energy: -69.934 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -76.452 flat angles P-C4'-P energy: -55.966 tors. eta vs tors. theta energy: -109.900 Dist. restrs. and SS energy: 2.809 (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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1186.580350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.580350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.790912 (E_RNA) where: Base-Base interactions energy: -799.362 where: short stacking energy: -348.935 Base-Backbone interact. energy: -1.273 local terms energy: -389.155312 where: bonds (distance) C4'-P energy: -73.012 bonds (distance) P-C4' energy: -68.696 flat angles C4'-P-C4' energy: -86.430 flat angles P-C4'-P energy: -48.253 tors. eta vs tors. theta energy: -112.764 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1089.713148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.713148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.107401 (E_RNA) where: Base-Base interactions energy: -763.206 where: short stacking energy: -318.111 Base-Backbone interact. energy: 3.471 local terms energy: -334.372672 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -85.376 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1079.795671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.795671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.623111 (E_RNA) where: Base-Base interactions energy: -730.572 where: short stacking energy: -318.734 Base-Backbone interact. energy: -0.563 local terms energy: -353.488176 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -58.820 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1043.628582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.628582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.445555 (E_RNA) where: Base-Base interactions energy: -729.591 where: short stacking energy: -315.937 Base-Backbone interact. energy: 0.018 local terms energy: -319.872506 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -69.975 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -85.610 Dist. restrs. and SS energy: 5.817 (S_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: 142 Temperature: 1.300000 Total energy: -928.508917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.508917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.899748 (E_RNA) where: Base-Base interactions energy: -630.725 where: short stacking energy: -270.946 Base-Backbone interact. energy: 0.510 local terms energy: -309.685348 where: bonds (distance) C4'-P energy: -71.564 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -74.530 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -848.397534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.397534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.610161 (E_RNA) where: Base-Base interactions energy: -601.469 where: short stacking energy: -246.231 Base-Backbone interact. energy: 0.854 local terms energy: -261.995008 where: bonds (distance) C4'-P energy: -58.834 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 14.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1280.771974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.771974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.737711 (E_RNA) where: Base-Base interactions energy: -863.945 where: short stacking energy: -381.124 Base-Backbone interact. energy: -0.239 local terms energy: -418.553759 where: bonds (distance) C4'-P energy: -70.169 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -89.310 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -123.598 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1277.883543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.883543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.203562 (E_RNA) where: Base-Base interactions energy: -864.380 where: short stacking energy: -389.682 Base-Backbone interact. energy: -0.498 local terms energy: -415.325355 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -90.207 flat angles P-C4'-P energy: -61.195 tors. eta vs tors. theta energy: -119.887 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1245.381690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.381690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.028698 (E_RNA) where: Base-Base interactions energy: -848.350 where: short stacking energy: -382.200 Base-Backbone interact. energy: -0.926 local terms energy: -397.752555 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -74.079 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -121.600 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1182.823957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.823957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.073585 (E_RNA) where: Base-Base interactions energy: -815.453 where: short stacking energy: -347.678 Base-Backbone interact. energy: 0.719 local terms energy: -370.340009 where: bonds (distance) C4'-P energy: -67.988 bonds (distance) P-C4' energy: -71.246 flat angles C4'-P-C4' energy: -75.051 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -112.577 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1190.558894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.558894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.377601 (E_RNA) where: Base-Base interactions energy: -813.201 where: short stacking energy: -364.180 Base-Backbone interact. energy: -0.477 local terms energy: -378.699758 where: bonds (distance) C4'-P energy: -75.247 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -80.329 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -109.140 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1090.428940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.428940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.691877 (E_RNA) where: Base-Base interactions energy: -766.776 where: short stacking energy: -321.642 Base-Backbone interact. energy: -0.528 local terms energy: -327.387401 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -68.346 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -94.244 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1067.024006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.024006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.600236 (E_RNA) where: Base-Base interactions energy: -729.714 where: short stacking energy: -319.807 Base-Backbone interact. energy: -0.961 local terms energy: -339.925157 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -90.132 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1040.130511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.130511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.543129 (E_RNA) where: Base-Base interactions energy: -707.422 where: short stacking energy: -305.894 Base-Backbone interact. energy: 0.199 local terms energy: -344.320666 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -96.690 Dist. restrs. and SS energy: 11.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -896.512425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.512425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.976783 (E_RNA) where: Base-Base interactions energy: -600.131 where: short stacking energy: -249.675 Base-Backbone interact. energy: 2.085 local terms energy: -308.931547 where: bonds (distance) C4'-P energy: -63.801 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -72.512 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -834.287741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.287741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.377494 (E_RNA) where: Base-Base interactions energy: -578.969 where: short stacking energy: -234.119 Base-Backbone interact. energy: -2.243 local terms energy: -270.164793 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: 17.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1279.488750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.488750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.302326 (E_RNA) where: Base-Base interactions energy: -868.457 where: short stacking energy: -382.406 Base-Backbone interact. energy: -1.894 local terms energy: -411.951460 where: bonds (distance) C4'-P energy: -73.232 bonds (distance) P-C4' energy: -78.226 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -58.996 tors. eta vs tors. theta energy: -119.457 Dist. restrs. and SS energy: 2.814 (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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1264.930578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.930578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.180371 (E_RNA) where: Base-Base interactions energy: -849.538 where: short stacking energy: -387.252 Base-Backbone interact. energy: -1.108 local terms energy: -416.533918 where: bonds (distance) C4'-P energy: -68.803 bonds (distance) P-C4' energy: -78.495 flat angles C4'-P-C4' energy: -85.369 flat angles P-C4'-P energy: -62.935 tors. eta vs tors. theta energy: -120.933 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1217.931145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.931145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.941084 (E_RNA) where: Base-Base interactions energy: -830.194 where: short stacking energy: -371.055 Base-Backbone interact. energy: -0.304 local terms energy: -389.443083 where: bonds (distance) C4'-P energy: -73.218 bonds (distance) P-C4' energy: -76.857 flat angles C4'-P-C4' energy: -84.888 flat angles P-C4'-P energy: -56.124 tors. eta vs tors. theta energy: -98.356 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1219.084237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.084237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.723073 (E_RNA) where: Base-Base interactions energy: -830.457 where: short stacking energy: -364.151 Base-Backbone interact. energy: -0.269 local terms energy: -390.997641 where: bonds (distance) C4'-P energy: -72.723 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -114.707 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1175.787849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.787849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.801036 (E_RNA) where: Base-Base interactions energy: -797.808 where: short stacking energy: -347.022 Base-Backbone interact. energy: 1.788 local terms energy: -381.780933 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -72.546 flat angles C4'-P-C4' energy: -80.582 flat angles P-C4'-P energy: -53.110 tors. eta vs tors. theta energy: -110.955 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1105.009969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.009969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.765194 (E_RNA) where: Base-Base interactions energy: -749.615 where: short stacking energy: -320.637 Base-Backbone interact. energy: -1.261 local terms energy: -359.889053 where: bonds (distance) C4'-P energy: -75.335 bonds (distance) P-C4' energy: -72.275 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -97.249 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1070.717729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.717729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.253527 (E_RNA) where: Base-Base interactions energy: -714.842 where: short stacking energy: -298.769 Base-Backbone interact. energy: -0.871 local terms energy: -360.539597 where: bonds (distance) C4'-P energy: -65.038 bonds (distance) P-C4' energy: -65.255 flat angles C4'-P-C4' energy: -75.645 flat angles P-C4'-P energy: -55.331 tors. eta vs tors. theta energy: -99.271 Dist. restrs. and SS energy: 5.536 (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: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1023.141328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.141328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.518584 (E_RNA) where: Base-Base interactions energy: -715.652 where: short stacking energy: -314.280 Base-Backbone interact. energy: -0.378 local terms energy: -315.488300 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -65.845 flat angles C4'-P-C4' energy: -72.776 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -89.408 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -882.434780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.434780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.126838 (E_RNA) where: Base-Base interactions energy: -609.595 where: short stacking energy: -241.284 Base-Backbone interact. energy: -2.075 local terms energy: -280.457002 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 9.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -827.214479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.214479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.002460 (E_RNA) where: Base-Base interactions energy: -576.008 where: short stacking energy: -216.091 Base-Backbone interact. energy: 0.743 local terms energy: -265.737022 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 13.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1304.665368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.665368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.298252 (E_RNA) where: Base-Base interactions energy: -877.348 where: short stacking energy: -404.822 Base-Backbone interact. energy: -0.539 local terms energy: -428.411350 where: bonds (distance) C4'-P energy: -82.461 bonds (distance) P-C4' energy: -78.748 flat angles C4'-P-C4' energy: -89.522 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -121.248 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1264.345124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.345124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.353037 (E_RNA) where: Base-Base interactions energy: -858.208 where: short stacking energy: -392.491 Base-Backbone interact. energy: -1.804 local terms energy: -405.341221 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -78.760 flat angles C4'-P-C4' energy: -81.871 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -115.113 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1225.214396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.214396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.222494 (E_RNA) where: Base-Base interactions energy: -832.023 where: short stacking energy: -372.426 Base-Backbone interact. energy: -0.432 local terms energy: -395.768006 where: bonds (distance) C4'-P energy: -75.953 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -81.129 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -112.549 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1219.036965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.036965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.165896 (E_RNA) where: Base-Base interactions energy: -838.468 where: short stacking energy: -369.789 Base-Backbone interact. energy: -1.541 local terms energy: -382.157522 where: bonds (distance) C4'-P energy: -70.547 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -72.339 flat angles P-C4'-P energy: -61.529 tors. eta vs tors. theta energy: -114.638 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1178.934434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.934434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.518078 (E_RNA) where: Base-Base interactions energy: -808.151 where: short stacking energy: -360.892 Base-Backbone interact. energy: -2.120 local terms energy: -371.246500 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -78.797 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -105.268 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1079.658593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.658593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.220913 (E_RNA) where: Base-Base interactions energy: -746.220 where: short stacking energy: -327.649 Base-Backbone interact. energy: -0.448 local terms energy: -338.553058 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -66.351 flat angles C4'-P-C4' energy: -74.685 flat angles P-C4'-P energy: -55.827 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: 5.562 (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: 145 Temperature: 1.200000 Total energy: -1079.800249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.800249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.486256 (E_RNA) where: Base-Base interactions energy: -739.091 where: short stacking energy: -324.076 Base-Backbone interact. energy: -0.326 local terms energy: -345.068477 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -69.189 flat angles C4'-P-C4' energy: -73.860 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -94.370 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -973.022691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.022691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.497131 (E_RNA) where: Base-Base interactions energy: -654.970 where: short stacking energy: -287.932 Base-Backbone interact. energy: -0.263 local terms energy: -331.263938 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -68.629 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: 13.474 (S_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: 145 Temperature: 1.300000 Total energy: -909.535020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.535020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.674705 (E_RNA) where: Base-Base interactions energy: -625.632 where: short stacking energy: -282.258 Base-Backbone interact. energy: -0.066 local terms energy: -294.976820 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -821.103404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.103404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.863696 (E_RNA) where: Base-Base interactions energy: -580.070 where: short stacking energy: -235.223 Base-Backbone interact. energy: 4.138 local terms energy: -254.931524 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -59.535 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1289.259768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.259768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.697269 (E_RNA) where: Base-Base interactions energy: -875.332 where: short stacking energy: -384.123 Base-Backbone interact. energy: -0.439 local terms energy: -415.925650 where: bonds (distance) C4'-P energy: -73.018 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -92.976 flat angles P-C4'-P energy: -63.099 tors. eta vs tors. theta energy: -119.625 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1251.796401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.963246 (E_RNA) where: Base-Base interactions energy: -860.292 where: short stacking energy: -389.888 Base-Backbone interact. energy: -2.183 local terms energy: -393.488802 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -69.461 flat angles C4'-P-C4' energy: -80.910 flat angles P-C4'-P energy: -63.221 tors. eta vs tors. theta energy: -115.254 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1233.328452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.328452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.914797 (E_RNA) where: Base-Base interactions energy: -845.458 where: short stacking energy: -377.689 Base-Backbone interact. energy: 3.131 local terms energy: -394.588049 where: bonds (distance) C4'-P energy: -68.425 bonds (distance) P-C4' energy: -73.535 flat angles C4'-P-C4' energy: -83.172 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -112.931 Dist. restrs. and SS energy: 3.586 (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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1194.018691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.018691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.604280 (E_RNA) where: Base-Base interactions energy: -822.906 where: short stacking energy: -363.664 Base-Backbone interact. energy: 0.122 local terms energy: -373.819816 where: bonds (distance) C4'-P energy: -71.763 bonds (distance) P-C4' energy: -72.245 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -107.663 Dist. restrs. and SS energy: 2.586 (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: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1163.455776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.455776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.706693 (E_RNA) where: Base-Base interactions energy: -800.941 where: short stacking energy: -345.458 Base-Backbone interact. energy: -0.362 local terms energy: -365.403901 where: bonds (distance) C4'-P energy: -64.979 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -78.500 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -110.848 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1078.734910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.734910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.282119 (E_RNA) where: Base-Base interactions energy: -731.185 where: short stacking energy: -311.901 Base-Backbone interact. energy: 1.135 local terms energy: -351.231838 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -83.671 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1061.388425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.388425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.710631 (E_RNA) where: Base-Base interactions energy: -734.220 where: short stacking energy: -320.682 Base-Backbone interact. energy: 1.514 local terms energy: -334.003870 where: bonds (distance) C4'-P energy: -66.357 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -70.815 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -101.126 Dist. restrs. and SS energy: 5.322 (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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1030.198696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.198696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.508420 (E_RNA) where: Base-Base interactions energy: -723.250 where: short stacking energy: -310.777 Base-Backbone interact. energy: -2.383 local terms energy: -315.875343 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -93.668 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -929.913961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.913961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.952210 (E_RNA) where: Base-Base interactions energy: -632.205 where: short stacking energy: -254.277 Base-Backbone interact. energy: -1.077 local terms energy: -304.670648 where: bonds (distance) C4'-P energy: -66.772 bonds (distance) P-C4' energy: -59.396 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: 8.038 (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: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -845.618632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.618632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.629766 (E_RNA) where: Base-Base interactions energy: -562.019 where: short stacking energy: -229.474 Base-Backbone interact. energy: -2.005 local terms energy: -291.605482 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1301.808801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.808801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.965955 (E_RNA) where: Base-Base interactions energy: -875.478 where: short stacking energy: -398.967 Base-Backbone interact. energy: 0.370 local terms energy: -429.857799 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -83.489 flat angles C4'-P-C4' energy: -92.816 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -130.011 Dist. restrs. and SS energy: 3.157 (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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1272.170197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.170197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.280740 (E_RNA) where: Base-Base interactions energy: -850.185 where: short stacking energy: -390.193 Base-Backbone interact. energy: -0.835 local terms energy: -423.260514 where: bonds (distance) C4'-P energy: -82.673 bonds (distance) P-C4' energy: -77.716 flat angles C4'-P-C4' energy: -86.372 flat angles P-C4'-P energy: -65.425 tors. eta vs tors. theta energy: -111.074 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1247.690255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.690255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.529009 (E_RNA) where: Base-Base interactions energy: -857.027 where: short stacking energy: -375.058 Base-Backbone interact. energy: -0.611 local terms energy: -392.890639 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -71.706 flat angles C4'-P-C4' energy: -85.054 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -115.999 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1173.843393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.843393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.077064 (E_RNA) where: Base-Base interactions energy: -789.129 where: short stacking energy: -332.174 Base-Backbone interact. energy: -0.670 local terms energy: -386.278090 where: bonds (distance) C4'-P energy: -65.084 bonds (distance) P-C4' energy: -80.363 flat angles C4'-P-C4' energy: -81.644 flat angles P-C4'-P energy: -62.460 tors. eta vs tors. theta energy: -96.727 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1181.669269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.669269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.851415 (E_RNA) where: Base-Base interactions energy: -807.218 where: short stacking energy: -353.737 Base-Backbone interact. energy: -1.512 local terms energy: -375.121021 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -73.119 flat angles P-C4'-P energy: -63.305 tors. eta vs tors. theta energy: -107.329 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1098.738203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.738203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.519970 (E_RNA) where: Base-Base interactions energy: -757.201 where: short stacking energy: -319.411 Base-Backbone interact. energy: 0.568 local terms energy: -345.887514 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -92.596 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1065.457319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.457319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.455670 (E_RNA) where: Base-Base interactions energy: -747.927 where: short stacking energy: -332.758 Base-Backbone interact. energy: -0.978 local terms energy: -318.551252 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -42.870 tors. eta vs tors. theta energy: -91.772 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1040.188833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.188833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.570377 (E_RNA) where: Base-Base interactions energy: -729.802 where: short stacking energy: -300.311 Base-Backbone interact. energy: -0.642 local terms energy: -318.126144 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -73.360 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -93.935 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -920.007608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.007608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.462536 (E_RNA) where: Base-Base interactions energy: -631.296 where: short stacking energy: -259.202 Base-Backbone interact. energy: -1.936 local terms energy: -299.230229 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -70.645 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -881.082931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.082931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.768307 (E_RNA) where: Base-Base interactions energy: -607.901 where: short stacking energy: -241.796 Base-Backbone interact. energy: -0.270 local terms energy: -283.597513 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 10.685 (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: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1276.322592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.322592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.104715 (E_RNA) where: Base-Base interactions energy: -872.779 where: short stacking energy: -398.893 Base-Backbone interact. energy: -1.076 local terms energy: -405.249547 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -77.894 flat angles C4'-P-C4' energy: -86.402 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -115.382 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1262.696945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.696945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.913905 (E_RNA) where: Base-Base interactions energy: -874.409 where: short stacking energy: -402.524 Base-Backbone interact. energy: -0.672 local terms energy: -390.833275 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -82.666 flat angles P-C4'-P energy: -55.867 tors. eta vs tors. theta energy: -121.257 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1254.255137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.255137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.662675 (E_RNA) where: Base-Base interactions energy: -856.360 where: short stacking energy: -375.548 Base-Backbone interact. energy: -0.273 local terms energy: -400.029795 where: bonds (distance) C4'-P energy: -75.330 bonds (distance) P-C4' energy: -69.391 flat angles C4'-P-C4' energy: -81.575 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -114.675 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1183.890116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.890116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.599691 (E_RNA) where: Base-Base interactions energy: -822.197 where: short stacking energy: -356.534 Base-Backbone interact. energy: -0.717 local terms energy: -363.685606 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -78.543 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -99.332 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1185.641965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.641965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.467518 (E_RNA) where: Base-Base interactions energy: -822.284 where: short stacking energy: -356.457 Base-Backbone interact. energy: -1.717 local terms energy: -363.466928 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -59.673 flat angles C4'-P-C4' energy: -83.839 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -101.520 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1092.643799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.643799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.588622 (E_RNA) where: Base-Base interactions energy: -743.855 where: short stacking energy: -322.276 Base-Backbone interact. energy: -0.165 local terms energy: -353.569181 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -77.666 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -94.734 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1055.259098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.259098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.942238 (E_RNA) where: Base-Base interactions energy: -720.093 where: short stacking energy: -311.538 Base-Backbone interact. energy: -1.636 local terms energy: -337.214002 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -94.825 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1041.283729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.283729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.847980 (E_RNA) where: Base-Base interactions energy: -737.510 where: short stacking energy: -308.598 Base-Backbone interact. energy: -0.767 local terms energy: -306.571181 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -93.549 Dist. restrs. and SS energy: 3.564 (S_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: 148 Temperature: 1.300000 Total energy: -925.711493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.711493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.811460 (E_RNA) where: Base-Base interactions energy: -654.727 where: short stacking energy: -278.344 Base-Backbone interact. energy: -1.389 local terms energy: -283.696061 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 14.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -873.101710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.813173 (E_RNA) where: Base-Base interactions energy: -603.918 where: short stacking energy: -246.621 Base-Backbone interact. energy: 3.048 local terms energy: -285.942629 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -78.172 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -73.356 Dist. restrs. and SS energy: 13.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1306.860012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.860012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.369846 (E_RNA) where: Base-Base interactions energy: -886.232 where: short stacking energy: -403.224 Base-Backbone interact. energy: -1.837 local terms energy: -421.301517 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -88.139 flat angles P-C4'-P energy: -65.780 tors. eta vs tors. theta energy: -123.436 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1278.286236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.286236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.409574 (E_RNA) where: Base-Base interactions energy: -856.152 where: short stacking energy: -379.112 Base-Backbone interact. energy: -1.223 local terms energy: -425.034418 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -90.661 flat angles P-C4'-P energy: -60.169 tors. eta vs tors. theta energy: -125.830 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1219.432720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.432720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.002293 (E_RNA) where: Base-Base interactions energy: -829.287 where: short stacking energy: -388.062 Base-Backbone interact. energy: -0.660 local terms energy: -392.055480 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -77.434 flat angles C4'-P-C4' energy: -86.439 flat angles P-C4'-P energy: -56.485 tors. eta vs tors. theta energy: -105.571 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1187.564465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.564465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.777367 (E_RNA) where: Base-Base interactions energy: -809.234 where: short stacking energy: -350.941 Base-Backbone interact. energy: -1.171 local terms energy: -381.372437 where: bonds (distance) C4'-P energy: -77.799 bonds (distance) P-C4' energy: -68.856 flat angles C4'-P-C4' energy: -83.174 flat angles P-C4'-P energy: -48.826 tors. eta vs tors. theta energy: -102.718 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1170.014794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.014794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.064741 (E_RNA) where: Base-Base interactions energy: -795.223 where: short stacking energy: -346.398 Base-Backbone interact. energy: -0.551 local terms energy: -376.290832 where: bonds (distance) C4'-P energy: -73.830 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -73.670 flat angles P-C4'-P energy: -54.836 tors. eta vs tors. theta energy: -107.255 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1109.078675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.078675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.034448 (E_RNA) where: Base-Base interactions energy: -762.169 where: short stacking energy: -340.370 Base-Backbone interact. energy: 1.945 local terms energy: -358.810984 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -71.345 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -53.763 tors. eta vs tors. theta energy: -91.846 Dist. restrs. and SS energy: 9.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1032.851197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.851197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.383753 (E_RNA) where: Base-Base interactions energy: -727.555 where: short stacking energy: -313.565 Base-Backbone interact. energy: -1.562 local terms energy: -310.266956 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -76.928 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -83.529 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1012.979264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.979264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.698822 (E_RNA) where: Base-Base interactions energy: -694.031 where: short stacking energy: -283.396 Base-Backbone interact. energy: -2.845 local terms energy: -319.822592 where: bonds (distance) C4'-P energy: -67.495 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -87.054 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -890.620909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.620909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.663282 (E_RNA) where: Base-Base interactions energy: -601.148 where: short stacking energy: -258.862 Base-Backbone interact. energy: -1.003 local terms energy: -296.511931 where: bonds (distance) C4'-P energy: -54.692 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 8.042 (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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -895.567820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.567820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.053853 (E_RNA) where: Base-Base interactions energy: -617.038 where: short stacking energy: -257.259 Base-Backbone interact. energy: -0.578 local terms energy: -284.438337 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1294.516270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.516270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.290061 (E_RNA) where: Base-Base interactions energy: -887.695 where: short stacking energy: -393.702 Base-Backbone interact. energy: -0.360 local terms energy: -408.234651 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -74.147 flat angles C4'-P-C4' energy: -91.350 flat angles P-C4'-P energy: -65.144 tors. eta vs tors. theta energy: -111.285 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1246.856061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.856061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.311772 (E_RNA) where: Base-Base interactions energy: -858.967 where: short stacking energy: -384.285 Base-Backbone interact. energy: -1.270 local terms energy: -389.074569 where: bonds (distance) C4'-P energy: -81.021 bonds (distance) P-C4' energy: -79.273 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -110.315 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1219.272566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.272566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.978271 (E_RNA) where: Base-Base interactions energy: -826.852 where: short stacking energy: -371.323 Base-Backbone interact. energy: -0.396 local terms energy: -395.730462 where: bonds (distance) C4'-P energy: -78.175 bonds (distance) P-C4' energy: -74.749 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -114.100 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1175.132705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.132705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.333564 (E_RNA) where: Base-Base interactions energy: -817.096 where: short stacking energy: -365.291 Base-Backbone interact. energy: 0.140 local terms energy: -361.377759 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -80.028 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -99.664 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1188.018464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.018464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.038084 (E_RNA) where: Base-Base interactions energy: -803.085 where: short stacking energy: -375.796 Base-Backbone interact. energy: -0.688 local terms energy: -386.265034 where: bonds (distance) C4'-P energy: -65.127 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -86.860 flat angles P-C4'-P energy: -53.737 tors. eta vs tors. theta energy: -113.615 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1059.605049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.605049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.256134 (E_RNA) where: Base-Base interactions energy: -735.685 where: short stacking energy: -323.549 Base-Backbone interact. energy: 3.426 local terms energy: -330.996464 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -71.178 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -50.384 tors. eta vs tors. theta energy: -83.269 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1058.403595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.403595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.370531 (E_RNA) where: Base-Base interactions energy: -738.571 where: short stacking energy: -319.432 Base-Backbone interact. energy: 0.095 local terms energy: -324.895317 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -97.102 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1028.240977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.240977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.977582 (E_RNA) where: Base-Base interactions energy: -703.356 where: short stacking energy: -295.781 Base-Backbone interact. energy: -0.887 local terms energy: -326.734216 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -76.438 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -73.195 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -912.251740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.251740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.584324 (E_RNA) where: Base-Base interactions energy: -616.616 where: short stacking energy: -270.610 Base-Backbone interact. energy: -0.560 local terms energy: -303.408251 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -874.414017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.414017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.985159 (E_RNA) where: Base-Base interactions energy: -603.188 where: short stacking energy: -261.996 Base-Backbone interact. energy: -0.395 local terms energy: -278.402894 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1294.541650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.541650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.033995 (E_RNA) where: Base-Base interactions energy: -874.754 where: short stacking energy: -390.893 Base-Backbone interact. energy: -0.738 local terms energy: -420.541366 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -74.071 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -62.140 tors. eta vs tors. theta energy: -124.433 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1260.236928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.236928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.195674 (E_RNA) where: Base-Base interactions energy: -854.407 where: short stacking energy: -372.552 Base-Backbone interact. energy: -2.622 local terms energy: -405.166274 where: bonds (distance) C4'-P energy: -75.525 bonds (distance) P-C4' energy: -71.967 flat angles C4'-P-C4' energy: -80.096 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -117.903 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1221.454892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.454892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.853552 (E_RNA) where: Base-Base interactions energy: -833.631 where: short stacking energy: -367.520 Base-Backbone interact. energy: -1.515 local terms energy: -389.707237 where: bonds (distance) C4'-P energy: -69.786 bonds (distance) P-C4' energy: -69.078 flat angles C4'-P-C4' energy: -76.828 flat angles P-C4'-P energy: -63.734 tors. eta vs tors. theta energy: -110.281 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1191.795702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.795702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.674133 (E_RNA) where: Base-Base interactions energy: -838.021 where: short stacking energy: -377.720 Base-Backbone interact. energy: -0.795 local terms energy: -355.858005 where: bonds (distance) C4'-P energy: -63.480 bonds (distance) P-C4' energy: -67.278 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -110.645 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1193.551565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.551565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.818138 (E_RNA) where: Base-Base interactions energy: -820.190 where: short stacking energy: -365.421 Base-Backbone interact. energy: 0.107 local terms energy: -375.735291 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -72.978 flat angles C4'-P-C4' energy: -83.677 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -113.566 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1090.868210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.868210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.011591 (E_RNA) where: Base-Base interactions energy: -753.612 where: short stacking energy: -319.373 Base-Backbone interact. energy: -1.444 local terms energy: -341.955107 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -53.502 tors. eta vs tors. theta energy: -85.790 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1050.546965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.546965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.154566 (E_RNA) where: Base-Base interactions energy: -706.357 where: short stacking energy: -324.415 Base-Backbone interact. energy: -0.367 local terms energy: -355.430739 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -73.785 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -104.779 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1012.533832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.533832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.477991 (E_RNA) where: Base-Base interactions energy: -705.641 where: short stacking energy: -294.804 Base-Backbone interact. energy: -1.800 local terms energy: -310.036594 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -83.984 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -897.310908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.310908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.219126 (E_RNA) where: Base-Base interactions energy: -591.925 where: short stacking energy: -251.279 Base-Backbone interact. energy: -1.515 local terms energy: -315.779339 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -67.923 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -81.404 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -892.258783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.258783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.038920 (E_RNA) where: Base-Base interactions energy: -621.827 where: short stacking energy: -261.699 Base-Backbone interact. energy: -2.461 local terms energy: -272.751001 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -64.839 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1289.521961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.521961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.744867 (E_RNA) where: Base-Base interactions energy: -884.057 where: short stacking energy: -385.940 Base-Backbone interact. energy: -0.245 local terms energy: -407.442787 where: bonds (distance) C4'-P energy: -69.939 bonds (distance) P-C4' energy: -74.680 flat angles C4'-P-C4' energy: -92.259 flat angles P-C4'-P energy: -57.097 tors. eta vs tors. theta energy: -113.467 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1246.024037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.024037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.055894 (E_RNA) where: Base-Base interactions energy: -855.068 where: short stacking energy: -385.291 Base-Backbone interact. energy: -0.788 local terms energy: -392.199434 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -72.066 flat angles C4'-P-C4' energy: -82.892 flat angles P-C4'-P energy: -64.322 tors. eta vs tors. theta energy: -118.144 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1244.508092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.508092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.174752 (E_RNA) where: Base-Base interactions energy: -852.984 where: short stacking energy: -379.346 Base-Backbone interact. energy: -0.374 local terms energy: -393.817049 where: bonds (distance) C4'-P energy: -70.843 bonds (distance) P-C4' energy: -74.390 flat angles C4'-P-C4' energy: -84.414 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -114.734 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1168.187238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.187238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.522626 (E_RNA) where: Base-Base interactions energy: -802.527 where: short stacking energy: -360.952 Base-Backbone interact. energy: -0.342 local terms energy: -367.653092 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -83.572 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -113.070 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1191.024573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.024573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.320242 (E_RNA) where: Base-Base interactions energy: -825.794 where: short stacking energy: -354.675 Base-Backbone interact. energy: -0.396 local terms energy: -367.130371 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -66.043 flat angles C4'-P-C4' energy: -82.978 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -105.552 Dist. restrs. and SS energy: 2.296 (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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1078.336602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.336602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.105660 (E_RNA) where: Base-Base interactions energy: -727.823 where: short stacking energy: -300.142 Base-Backbone interact. energy: -1.589 local terms energy: -356.693416 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -76.793 flat angles C4'-P-C4' energy: -80.195 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -88.184 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1036.942137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.942137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.097494 (E_RNA) where: Base-Base interactions energy: -734.547 where: short stacking energy: -304.866 Base-Backbone interact. energy: -1.675 local terms energy: -303.876156 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -52.515 tors. eta vs tors. theta energy: -87.795 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1017.432445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.432445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.476858 (E_RNA) where: Base-Base interactions energy: -695.318 where: short stacking energy: -287.521 Base-Backbone interact. energy: -2.059 local terms energy: -324.100119 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -52.756 tors. eta vs tors. theta energy: -85.426 Dist. restrs. and SS energy: 4.044 (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: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -919.794021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.794021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.193056 (E_RNA) where: Base-Base interactions energy: -633.318 where: short stacking energy: -261.585 Base-Backbone interact. energy: -3.944 local terms energy: -294.931031 where: bonds (distance) C4'-P energy: -63.958 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -67.420 Dist. restrs. and SS energy: 12.399 (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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -855.621238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.621238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.262030 (E_RNA) where: Base-Base interactions energy: -573.631 where: short stacking energy: -223.022 Base-Backbone interact. energy: -1.447 local terms energy: -292.184377 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -72.496 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 11.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1269.266969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.266969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.023756 (E_RNA) where: Base-Base interactions energy: -850.339 where: short stacking energy: -369.731 Base-Backbone interact. energy: -0.957 local terms energy: -420.727818 where: bonds (distance) C4'-P energy: -77.217 bonds (distance) P-C4' energy: -78.672 flat angles C4'-P-C4' energy: -86.233 flat angles P-C4'-P energy: -62.020 tors. eta vs tors. theta energy: -116.586 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1260.915518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.915518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.135113 (E_RNA) where: Base-Base interactions energy: -858.596 where: short stacking energy: -377.474 Base-Backbone interact. energy: -0.247 local terms energy: -405.292481 where: bonds (distance) C4'-P energy: -75.735 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -84.461 flat angles P-C4'-P energy: -60.040 tors. eta vs tors. theta energy: -119.674 Dist. restrs. and SS energy: 3.220 (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: 153 Temperature: 1.000000 Total energy: -1227.229290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.229290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.816158 (E_RNA) where: Base-Base interactions energy: -830.490 where: short stacking energy: -365.409 Base-Backbone interact. energy: -1.026 local terms energy: -398.299728 where: bonds (distance) C4'-P energy: -72.329 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -89.939 flat angles P-C4'-P energy: -58.465 tors. eta vs tors. theta energy: -105.984 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1200.415551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.415551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.284998 (E_RNA) where: Base-Base interactions energy: -805.716 where: short stacking energy: -364.276 Base-Backbone interact. energy: -1.142 local terms energy: -396.427197 where: bonds (distance) C4'-P energy: -66.922 bonds (distance) P-C4' energy: -72.183 flat angles C4'-P-C4' energy: -82.601 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -116.223 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1200.391623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.391623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.261980 (E_RNA) where: Base-Base interactions energy: -820.857 where: short stacking energy: -363.866 Base-Backbone interact. energy: -0.583 local terms energy: -381.822299 where: bonds (distance) C4'-P energy: -67.149 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -112.591 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1078.414219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.414219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.015712 (E_RNA) where: Base-Base interactions energy: -728.098 where: short stacking energy: -308.462 Base-Backbone interact. energy: -2.379 local terms energy: -352.537939 where: bonds (distance) C4'-P energy: -74.035 bonds (distance) P-C4' energy: -68.084 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -86.350 Dist. restrs. and SS energy: 4.601 (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: 153 Temperature: 1.200000 Total energy: -1021.102950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.102950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.449167 (E_RNA) where: Base-Base interactions energy: -705.989 where: short stacking energy: -304.202 Base-Backbone interact. energy: -1.182 local terms energy: -319.278485 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -84.084 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1028.792612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.792612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.681887 (E_RNA) where: Base-Base interactions energy: -712.495 where: short stacking energy: -300.117 Base-Backbone interact. energy: -0.244 local terms energy: -319.943236 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -87.595 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -915.954379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.954379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.697522 (E_RNA) where: Base-Base interactions energy: -632.376 where: short stacking energy: -265.334 Base-Backbone interact. energy: -1.414 local terms energy: -291.907506 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -63.566 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -898.138736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.138736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.364919 (E_RNA) where: Base-Base interactions energy: -615.902 where: short stacking energy: -249.759 Base-Backbone interact. energy: 3.682 local terms energy: -292.145285 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -69.534 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1300.976678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.976678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.294735 (E_RNA) where: Base-Base interactions energy: -871.991 where: short stacking energy: -386.672 Base-Backbone interact. energy: -1.048 local terms energy: -430.255615 where: bonds (distance) C4'-P energy: -72.550 bonds (distance) P-C4' energy: -83.314 flat angles C4'-P-C4' energy: -82.456 flat angles P-C4'-P energy: -67.086 tors. eta vs tors. theta energy: -124.850 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1261.988115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.988115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.143763 (E_RNA) where: Base-Base interactions energy: -872.603 where: short stacking energy: -390.507 Base-Backbone interact. energy: -0.908 local terms energy: -391.632509 where: bonds (distance) C4'-P energy: -70.522 bonds (distance) P-C4' energy: -73.129 flat angles C4'-P-C4' energy: -85.150 flat angles P-C4'-P energy: -52.438 tors. eta vs tors. theta energy: -110.395 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1239.218534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.218534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.633058 (E_RNA) where: Base-Base interactions energy: -836.277 where: short stacking energy: -357.326 Base-Backbone interact. energy: -0.409 local terms energy: -404.947107 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -77.278 flat angles C4'-P-C4' energy: -84.870 flat angles P-C4'-P energy: -63.666 tors. eta vs tors. theta energy: -117.985 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1199.263060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.263060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.333242 (E_RNA) where: Base-Base interactions energy: -833.566 where: short stacking energy: -378.786 Base-Backbone interact. energy: 0.149 local terms energy: -367.916271 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -70.629 flat angles C4'-P-C4' energy: -76.902 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -110.717 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1164.761197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.761197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.114848 (E_RNA) where: Base-Base interactions energy: -813.677 where: short stacking energy: -362.481 Base-Backbone interact. energy: -2.116 local terms energy: -351.321570 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -64.555 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -46.523 tors. eta vs tors. theta energy: -101.837 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1111.332365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.332365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.185038 (E_RNA) where: Base-Base interactions energy: -783.252 where: short stacking energy: -332.238 Base-Backbone interact. energy: -1.557 local terms energy: -331.375686 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -80.462 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -93.526 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1076.201879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.201879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.281208 (E_RNA) where: Base-Base interactions energy: -737.902 where: short stacking energy: -315.161 Base-Backbone interact. energy: -0.361 local terms energy: -344.017946 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -73.928 flat angles C4'-P-C4' energy: -71.452 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -96.303 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1011.613267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.613267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.125506 (E_RNA) where: Base-Base interactions energy: -698.562 where: short stacking energy: -300.559 Base-Backbone interact. energy: 2.391 local terms energy: -322.954864 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -46.967 tors. eta vs tors. theta energy: -85.677 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -931.132191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.132191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.773347 (E_RNA) where: Base-Base interactions energy: -642.852 where: short stacking energy: -265.084 Base-Backbone interact. energy: -1.470 local terms energy: -293.451244 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -899.775794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.775794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.310957 (E_RNA) where: Base-Base interactions energy: -613.360 where: short stacking energy: -247.359 Base-Backbone interact. energy: 1.240 local terms energy: -297.190707 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -64.056 flat angles C4'-P-C4' energy: -71.543 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1283.940037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.940037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.618946 (E_RNA) where: Base-Base interactions energy: -881.248 where: short stacking energy: -399.970 Base-Backbone interact. energy: -1.134 local terms energy: -404.236829 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -75.125 flat angles C4'-P-C4' energy: -86.398 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -117.381 Dist. restrs. and SS energy: 2.679 (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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1275.906989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.906989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.666679 (E_RNA) where: Base-Base interactions energy: -868.139 where: short stacking energy: -394.351 Base-Backbone interact. energy: -1.429 local terms energy: -409.098156 where: bonds (distance) C4'-P energy: -68.111 bonds (distance) P-C4' energy: -80.385 flat angles C4'-P-C4' energy: -85.690 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -117.229 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1221.526096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.526096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.963704 (E_RNA) where: Base-Base interactions energy: -834.237 where: short stacking energy: -374.634 Base-Backbone interact. energy: -1.221 local terms energy: -388.505598 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -75.631 flat angles C4'-P-C4' energy: -84.523 flat angles P-C4'-P energy: -59.098 tors. eta vs tors. theta energy: -103.449 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1206.708238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.708238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.873736 (E_RNA) where: Base-Base interactions energy: -813.793 where: short stacking energy: -360.483 Base-Backbone interact. energy: -0.600 local terms energy: -394.480125 where: bonds (distance) C4'-P energy: -66.272 bonds (distance) P-C4' energy: -75.181 flat angles C4'-P-C4' energy: -78.128 flat angles P-C4'-P energy: -64.780 tors. eta vs tors. theta energy: -110.119 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1199.931976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.931976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.510790 (E_RNA) where: Base-Base interactions energy: -803.946 where: short stacking energy: -366.946 Base-Backbone interact. energy: 0.395 local terms energy: -398.960263 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -72.912 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -61.883 tors. eta vs tors. theta energy: -110.383 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1093.134327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.134327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.157432 (E_RNA) where: Base-Base interactions energy: -745.437 where: short stacking energy: -315.317 Base-Backbone interact. energy: -1.296 local terms energy: -350.424691 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -97.963 Dist. restrs. and SS energy: 4.023 (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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1081.705889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.705889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.474000 (E_RNA) where: Base-Base interactions energy: -742.706 where: short stacking energy: -309.844 Base-Backbone interact. energy: -0.213 local terms energy: -341.555026 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -66.998 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -93.336 Dist. restrs. and SS energy: 2.768 (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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1060.785441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.785441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.895055 (E_RNA) where: Base-Base interactions energy: -721.199 where: short stacking energy: -299.211 Base-Backbone interact. energy: -1.816 local terms energy: -341.880565 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -70.495 flat angles C4'-P-C4' energy: -71.985 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -94.404 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -935.538255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.538255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.788035 (E_RNA) where: Base-Base interactions energy: -623.995 where: short stacking energy: -266.063 Base-Backbone interact. energy: 0.056 local terms energy: -318.849512 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -80.067 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -881.561311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.561311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.743711 (E_RNA) where: Base-Base interactions energy: -605.732 where: short stacking energy: -267.012 Base-Backbone interact. energy: 0.928 local terms energy: -285.940561 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -82.884 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1287.177486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.177486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.343512 (E_RNA) where: Base-Base interactions energy: -874.817 where: short stacking energy: -388.059 Base-Backbone interact. energy: -0.444 local terms energy: -414.082328 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -67.747 flat angles C4'-P-C4' energy: -87.661 flat angles P-C4'-P energy: -63.102 tors. eta vs tors. theta energy: -117.552 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1271.905467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.905467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.948723 (E_RNA) where: Base-Base interactions energy: -872.147 where: short stacking energy: -392.548 Base-Backbone interact. energy: -0.903 local terms energy: -400.899051 where: bonds (distance) C4'-P energy: -74.209 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -121.172 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1223.139948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.318029 (E_RNA) where: Base-Base interactions energy: -819.074 where: short stacking energy: -377.916 Base-Backbone interact. energy: -2.073 local terms energy: -404.170451 where: bonds (distance) C4'-P energy: -72.260 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -82.482 flat angles P-C4'-P energy: -65.256 tors. eta vs tors. theta energy: -113.434 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1208.494756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.494756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.167180 (E_RNA) where: Base-Base interactions energy: -821.960 where: short stacking energy: -369.468 Base-Backbone interact. energy: -0.419 local terms energy: -387.788563 where: bonds (distance) C4'-P energy: -61.158 bonds (distance) P-C4' energy: -70.121 flat angles C4'-P-C4' energy: -88.800 flat angles P-C4'-P energy: -57.690 tors. eta vs tors. theta energy: -110.020 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1168.070804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.070804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.855224 (E_RNA) where: Base-Base interactions energy: -802.267 where: short stacking energy: -348.203 Base-Backbone interact. energy: -1.413 local terms energy: -367.175158 where: bonds (distance) C4'-P energy: -63.990 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -52.096 tors. eta vs tors. theta energy: -104.088 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1115.150021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.150021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.065268 (E_RNA) where: Base-Base interactions energy: -775.391 where: short stacking energy: -326.342 Base-Backbone interact. energy: 5.753 local terms energy: -349.427831 where: bonds (distance) C4'-P energy: -64.287 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -77.873 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -101.807 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1074.449394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.449394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.067604 (E_RNA) where: Base-Base interactions energy: -733.518 where: short stacking energy: -310.438 Base-Backbone interact. energy: -1.195 local terms energy: -343.354465 where: bonds (distance) C4'-P energy: -65.507 bonds (distance) P-C4' energy: -79.812 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -90.759 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1053.444387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.444387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.002377 (E_RNA) where: Base-Base interactions energy: -727.747 where: short stacking energy: -308.117 Base-Backbone interact. energy: 0.334 local terms energy: -329.589431 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -66.158 flat angles C4'-P-C4' energy: -70.608 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -91.677 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -947.013436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.013436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.792419 (E_RNA) where: Base-Base interactions energy: -647.148 where: short stacking energy: -273.437 Base-Backbone interact. energy: -0.356 local terms energy: -309.288349 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: 9.779 (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: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -873.780108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.780108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.629294 (E_RNA) where: Base-Base interactions energy: -601.902 where: short stacking energy: -252.712 Base-Backbone interact. energy: -0.854 local terms energy: -278.873944 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1285.336969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.336969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.122037 (E_RNA) where: Base-Base interactions energy: -869.245 where: short stacking energy: -399.095 Base-Backbone interact. energy: -1.356 local terms energy: -418.520978 where: bonds (distance) C4'-P energy: -78.401 bonds (distance) P-C4' energy: -79.685 flat angles C4'-P-C4' energy: -85.499 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -117.714 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1258.399453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.399453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.903479 (E_RNA) where: Base-Base interactions energy: -854.829 where: short stacking energy: -372.011 Base-Backbone interact. energy: -1.302 local terms energy: -404.772395 where: bonds (distance) C4'-P energy: -63.416 bonds (distance) P-C4' energy: -79.275 flat angles C4'-P-C4' energy: -93.103 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -114.774 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1237.852288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.852288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.531357 (E_RNA) where: Base-Base interactions energy: -848.359 where: short stacking energy: -378.192 Base-Backbone interact. energy: -0.392 local terms energy: -391.780148 where: bonds (distance) C4'-P energy: -69.306 bonds (distance) P-C4' energy: -74.288 flat angles C4'-P-C4' energy: -81.389 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -116.568 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1216.739626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.739626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.502080 (E_RNA) where: Base-Base interactions energy: -839.207 where: short stacking energy: -381.331 Base-Backbone interact. energy: -1.350 local terms energy: -377.945211 where: bonds (distance) C4'-P energy: -66.535 bonds (distance) P-C4' energy: -72.960 flat angles C4'-P-C4' energy: -87.475 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -107.333 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1166.556594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.556594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.305401 (E_RNA) where: Base-Base interactions energy: -807.997 where: short stacking energy: -343.463 Base-Backbone interact. energy: 1.806 local terms energy: -363.115350 where: bonds (distance) C4'-P energy: -68.729 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -112.507 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1093.166423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.166423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.705312 (E_RNA) where: Base-Base interactions energy: -755.755 where: short stacking energy: -323.766 Base-Backbone interact. energy: -0.106 local terms energy: -340.844562 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -70.674 flat angles C4'-P-C4' energy: -76.545 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -102.096 Dist. restrs. and SS energy: 3.539 (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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1072.592868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.592868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.134179 (E_RNA) where: Base-Base interactions energy: -732.330 where: short stacking energy: -327.927 Base-Backbone interact. energy: 3.438 local terms energy: -348.242460 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -74.565 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -104.920 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1048.068025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.068025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.716927 (E_RNA) where: Base-Base interactions energy: -735.753 where: short stacking energy: -314.769 Base-Backbone interact. energy: -1.321 local terms energy: -315.643523 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -72.792 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -90.213 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. 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: -948.551746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.551746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.508292 (E_RNA) where: Base-Base interactions energy: -646.892 where: short stacking energy: -279.770 Base-Backbone interact. energy: 2.537 local terms energy: -312.154064 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -84.049 Dist. restrs. and SS energy: 7.957 (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: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -861.997353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.997353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.522972 (E_RNA) where: Base-Base interactions energy: -593.292 where: short stacking energy: -232.836 Base-Backbone interact. energy: -2.103 local terms energy: -277.127182 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -66.738 Dist. restrs. and SS energy: 10.526 (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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1287.302452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.302452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.340533 (E_RNA) where: Base-Base interactions energy: -884.781 where: short stacking energy: -414.120 Base-Backbone interact. energy: 0.234 local terms energy: -404.793284 where: bonds (distance) C4'-P energy: -68.465 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -89.344 flat angles P-C4'-P energy: -59.151 tors. eta vs tors. theta energy: -118.635 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1260.925242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.925242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.545688 (E_RNA) where: Base-Base interactions energy: -858.989 where: short stacking energy: -384.494 Base-Backbone interact. energy: -0.794 local terms energy: -402.762155 where: bonds (distance) C4'-P energy: -65.401 bonds (distance) P-C4' energy: -79.918 flat angles C4'-P-C4' energy: -84.283 flat angles P-C4'-P energy: -62.927 tors. eta vs tors. theta energy: -110.233 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1236.176790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.176790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.665914 (E_RNA) where: Base-Base interactions energy: -847.435 where: short stacking energy: -362.944 Base-Backbone interact. energy: 0.808 local terms energy: -392.039064 where: bonds (distance) C4'-P energy: -59.652 bonds (distance) P-C4' energy: -74.759 flat angles C4'-P-C4' energy: -88.571 flat angles P-C4'-P energy: -63.230 tors. eta vs tors. theta energy: -105.828 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1200.215042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.215042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.422738 (E_RNA) where: Base-Base interactions energy: -810.162 where: short stacking energy: -373.493 Base-Backbone interact. energy: -0.544 local terms energy: -392.717033 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -90.931 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -116.459 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1182.040259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.040259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.872461 (E_RNA) where: Base-Base interactions energy: -802.056 where: short stacking energy: -353.269 Base-Backbone interact. energy: -1.047 local terms energy: -381.769969 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -76.869 flat angles C4'-P-C4' energy: -84.724 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: -106.099 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1089.378233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.378233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.592728 (E_RNA) where: Base-Base interactions energy: -741.431 where: short stacking energy: -318.425 Base-Backbone interact. energy: 1.305 local terms energy: -360.466576 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -75.076 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -100.902 Dist. restrs. and SS energy: 11.214 (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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1048.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.752204 (E_RNA) where: Base-Base interactions energy: -720.953 where: short stacking energy: -306.384 Base-Backbone interact. energy: 0.123 local terms energy: -329.922246 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -66.174 flat angles C4'-P-C4' energy: -81.259 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -86.362 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1075.899754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.899754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.706852 (E_RNA) where: Base-Base interactions energy: -751.739 where: short stacking energy: -333.807 Base-Backbone interact. energy: -0.283 local terms energy: -328.684191 where: bonds (distance) C4'-P energy: -69.540 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -73.086 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -88.952 Dist. restrs. and SS energy: 4.807 (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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -949.528127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.528127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.401475 (E_RNA) where: Base-Base interactions energy: -632.660 where: short stacking energy: -284.139 Base-Backbone interact. energy: -1.782 local terms energy: -323.959598 where: bonds (distance) C4'-P energy: -65.694 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -85.422 Dist. restrs. and SS energy: 8.873 (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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -875.874235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.874235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.904554 (E_RNA) where: Base-Base interactions energy: -581.546 where: short stacking energy: -257.448 Base-Backbone interact. energy: -2.323 local terms energy: -306.035522 where: bonds (distance) C4'-P energy: -65.326 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -74.343 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1282.282346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.282346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.749704 (E_RNA) where: Base-Base interactions energy: -866.386 where: short stacking energy: -378.160 Base-Backbone interact. energy: -1.367 local terms energy: -416.997144 where: bonds (distance) C4'-P energy: -73.303 bonds (distance) P-C4' energy: -81.169 flat angles C4'-P-C4' energy: -90.010 flat angles P-C4'-P energy: -57.857 tors. eta vs tors. theta energy: -114.658 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1266.968496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.968496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.575416 (E_RNA) where: Base-Base interactions energy: -867.147 where: short stacking energy: -387.802 Base-Backbone interact. energy: -1.278 local terms energy: -401.150056 where: bonds (distance) C4'-P energy: -66.557 bonds (distance) P-C4' energy: -76.917 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -53.199 tors. eta vs tors. theta energy: -122.436 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1221.245519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.245519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.703828 (E_RNA) where: Base-Base interactions energy: -828.926 where: short stacking energy: -375.494 Base-Backbone interact. energy: -1.209 local terms energy: -394.568515 where: bonds (distance) C4'-P energy: -67.155 bonds (distance) P-C4' energy: -79.061 flat angles C4'-P-C4' energy: -83.035 flat angles P-C4'-P energy: -53.792 tors. eta vs tors. theta energy: -111.525 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1205.566624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.566624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.303156 (E_RNA) where: Base-Base interactions energy: -819.062 where: short stacking energy: -373.618 Base-Backbone interact. energy: -0.166 local terms energy: -388.075157 where: bonds (distance) C4'-P energy: -70.180 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -86.962 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -109.577 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1183.165089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.165089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.353879 (E_RNA) where: Base-Base interactions energy: -804.345 where: short stacking energy: -356.168 Base-Backbone interact. energy: 2.060 local terms energy: -384.069414 where: bonds (distance) C4'-P energy: -70.801 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -77.576 flat angles P-C4'-P energy: -55.911 tors. eta vs tors. theta energy: -114.261 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1095.531623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.531623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.340732 (E_RNA) where: Base-Base interactions energy: -746.166 where: short stacking energy: -324.113 Base-Backbone interact. energy: -0.803 local terms energy: -351.370891 where: bonds (distance) C4'-P energy: -68.605 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -78.313 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -90.748 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1046.178764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.178764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.691454 (E_RNA) where: Base-Base interactions energy: -735.801 where: short stacking energy: -326.220 Base-Backbone interact. energy: 1.334 local terms energy: -319.225166 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -96.377 Dist. restrs. and SS energy: 7.513 (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: 159 Temperature: 1.250000 Total energy: -970.386122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.386122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.062946 (E_RNA) where: Base-Base interactions energy: -649.383 where: short stacking energy: -260.831 Base-Backbone interact. energy: -0.713 local terms energy: -324.967203 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -65.586 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -79.303 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1025.006161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.006161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.548364 (E_RNA) where: Base-Base interactions energy: -730.306 where: short stacking energy: -317.645 Base-Backbone interact. energy: 2.868 local terms energy: -301.110253 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -48.047 tors. eta vs tors. theta energy: -91.024 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -842.910298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.910298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.163756 (E_RNA) where: Base-Base interactions energy: -577.309 where: short stacking energy: -257.979 Base-Backbone interact. energy: 1.646 local terms energy: -280.500464 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1294.668341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.668341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.098655 (E_RNA) where: Base-Base interactions energy: -884.232 where: short stacking energy: -398.133 Base-Backbone interact. energy: -0.620 local terms energy: -411.245987 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -79.236 flat angles C4'-P-C4' energy: -87.110 flat angles P-C4'-P energy: -64.362 tors. eta vs tors. theta energy: -109.985 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1264.332359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.332359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.231238 (E_RNA) where: Base-Base interactions energy: -878.806 where: short stacking energy: -391.663 Base-Backbone interact. energy: -1.024 local terms energy: -387.400513 where: bonds (distance) C4'-P energy: -66.323 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -87.057 flat angles P-C4'-P energy: -50.203 tors. eta vs tors. theta energy: -114.462 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1206.920489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.920489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.584986 (E_RNA) where: Base-Base interactions energy: -831.293 where: short stacking energy: -376.342 Base-Backbone interact. energy: -2.236 local terms energy: -376.055612 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -72.820 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -109.534 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1220.781485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.781485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.547472 (E_RNA) where: Base-Base interactions energy: -827.129 where: short stacking energy: -378.678 Base-Backbone interact. energy: -1.501 local terms energy: -394.917403 where: bonds (distance) C4'-P energy: -67.079 bonds (distance) P-C4' energy: -74.701 flat angles C4'-P-C4' energy: -81.618 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -114.994 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1168.831665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.831665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.938420 (E_RNA) where: Base-Base interactions energy: -823.693 where: short stacking energy: -365.808 Base-Backbone interact. energy: -0.962 local terms energy: -347.283400 where: bonds (distance) C4'-P energy: -71.792 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -75.665 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -106.066 Dist. restrs. and SS energy: 3.107 (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: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1062.904382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.904382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.300830 (E_RNA) where: Base-Base interactions energy: -743.540 where: short stacking energy: -309.624 Base-Backbone interact. energy: 7.634 local terms energy: -329.394902 where: bonds (distance) C4'-P energy: -67.691 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -85.357 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1027.984779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.984779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.400706 (E_RNA) where: Base-Base interactions energy: -718.120 where: short stacking energy: -299.184 Base-Backbone interact. energy: -0.396 local terms energy: -315.884834 where: bonds (distance) C4'-P energy: -70.091 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -82.758 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -973.644649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.644649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.486040 (E_RNA) where: Base-Base interactions energy: -660.392 where: short stacking energy: -286.925 Base-Backbone interact. energy: -1.175 local terms energy: -317.919666 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -64.517 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -72.980 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1034.357872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.357872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.382148 (E_RNA) where: Base-Base interactions energy: -735.072 where: short stacking energy: -322.946 Base-Backbone interact. energy: 0.012 local terms energy: -302.322394 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -98.129 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -837.178911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.178911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.836080 (E_RNA) where: Base-Base interactions energy: -560.188 where: short stacking energy: -226.684 Base-Backbone interact. energy: -0.608 local terms energy: -291.039425 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 14.657 (S_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: 161 Temperature: 0.900000 Total energy: -1271.641064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.641064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.066752 (E_RNA) where: Base-Base interactions energy: -863.855 where: short stacking energy: -392.705 Base-Backbone interact. energy: 1.225 local terms energy: -411.437082 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -72.703 flat angles C4'-P-C4' energy: -78.468 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -122.373 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1255.719640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.719640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.449453 (E_RNA) where: Base-Base interactions energy: -852.570 where: short stacking energy: -384.477 Base-Backbone interact. energy: -0.609 local terms energy: -405.270626 where: bonds (distance) C4'-P energy: -73.246 bonds (distance) P-C4' energy: -71.484 flat angles C4'-P-C4' energy: -83.016 flat angles P-C4'-P energy: -58.826 tors. eta vs tors. theta energy: -118.699 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1241.333654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.333654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.509195 (E_RNA) where: Base-Base interactions energy: -853.882 where: short stacking energy: -391.720 Base-Backbone interact. energy: -0.395 local terms energy: -389.231538 where: bonds (distance) C4'-P energy: -62.772 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -83.240 flat angles P-C4'-P energy: -54.884 tors. eta vs tors. theta energy: -118.744 Dist. restrs. and SS energy: 2.176 (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: 161 Temperature: 1.050000 Total energy: -1205.497460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.497460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.358737 (E_RNA) where: Base-Base interactions energy: -839.542 where: short stacking energy: -370.929 Base-Backbone interact. energy: 2.208 local terms energy: -370.025259 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -68.109 flat angles C4'-P-C4' energy: -77.958 flat angles P-C4'-P energy: -53.609 tors. eta vs tors. theta energy: -109.744 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1167.569408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.569408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.278007 (E_RNA) where: Base-Base interactions energy: -796.007 where: short stacking energy: -350.026 Base-Backbone interact. energy: -0.335 local terms energy: -374.935867 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -71.571 flat angles P-C4'-P energy: -55.727 tors. eta vs tors. theta energy: -117.065 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1093.062413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.062413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.619978 (E_RNA) where: Base-Base interactions energy: -755.492 where: short stacking energy: -317.116 Base-Backbone interact. energy: -1.297 local terms energy: -339.830643 where: bonds (distance) C4'-P energy: -60.841 bonds (distance) P-C4' energy: -69.738 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -90.238 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1033.529538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.529538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.161753 (E_RNA) where: Base-Base interactions energy: -716.393 where: short stacking energy: -305.462 Base-Backbone interact. energy: -1.540 local terms energy: -322.229414 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -88.467 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1055.872126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.872126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.553808 (E_RNA) where: Base-Base interactions energy: -727.327 where: short stacking energy: -323.284 Base-Backbone interact. energy: -0.743 local terms energy: -333.483632 where: bonds (distance) C4'-P energy: -62.920 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -89.974 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -924.870499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.870499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.785310 (E_RNA) where: Base-Base interactions energy: -635.733 where: short stacking energy: -276.606 Base-Backbone interact. energy: -1.828 local terms energy: -296.224227 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: 8.915 (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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -857.586062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.586062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.789744 (E_RNA) where: Base-Base interactions energy: -586.658 where: short stacking energy: -245.173 Base-Backbone interact. energy: -2.447 local terms energy: -281.684407 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: 13.204 (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: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1271.208595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.208595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.470467 (E_RNA) where: Base-Base interactions energy: -872.857 where: short stacking energy: -383.616 Base-Backbone interact. energy: -0.632 local terms energy: -399.981379 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -67.895 flat angles C4'-P-C4' energy: -85.552 flat angles P-C4'-P energy: -62.244 tors. eta vs tors. theta energy: -122.402 Dist. restrs. and SS energy: 2.262 (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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1259.187363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.187363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.421140 (E_RNA) where: Base-Base interactions energy: -849.000 where: short stacking energy: -373.162 Base-Backbone interact. energy: -0.877 local terms energy: -411.544893 where: bonds (distance) C4'-P energy: -78.203 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -83.396 flat angles P-C4'-P energy: -52.167 tors. eta vs tors. theta energy: -123.971 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1207.845816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.845816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.523640 (E_RNA) where: Base-Base interactions energy: -822.502 where: short stacking energy: -359.428 Base-Backbone interact. energy: -1.036 local terms energy: -388.985726 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -66.748 tors. eta vs tors. theta energy: -106.042 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1218.823195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.823195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.874183 (E_RNA) where: Base-Base interactions energy: -827.640 where: short stacking energy: -354.100 Base-Backbone interact. energy: -1.063 local terms energy: -392.170787 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -76.569 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -111.206 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1160.904001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.904001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.543193 (E_RNA) where: Base-Base interactions energy: -788.611 where: short stacking energy: -351.814 Base-Backbone interact. energy: 0.458 local terms energy: -375.390973 where: bonds (distance) C4'-P energy: -75.679 bonds (distance) P-C4' energy: -65.824 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -105.060 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1088.551326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.551326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.830336 (E_RNA) where: Base-Base interactions energy: -743.853 where: short stacking energy: -308.872 Base-Backbone interact. energy: -3.264 local terms energy: -343.713280 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -92.724 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1043.318593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.318593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.244043 (E_RNA) where: Base-Base interactions energy: -712.757 where: short stacking energy: -305.684 Base-Backbone interact. energy: -0.548 local terms energy: -334.939677 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -71.466 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -83.501 Dist. restrs. and SS energy: 4.925 (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: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -995.940390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.940390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.694808 (E_RNA) where: Base-Base interactions energy: -681.706 where: short stacking energy: -284.494 Base-Backbone interact. energy: 1.342 local terms energy: -322.330261 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -64.871 flat angles C4'-P-C4' energy: -67.454 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: 6.754 (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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -911.057613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.057613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.613530 (E_RNA) where: Base-Base interactions energy: -609.035 where: short stacking energy: -276.288 Base-Backbone interact. energy: -1.014 local terms energy: -309.563667 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -84.580 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -888.200101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.200101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.870378 (E_RNA) where: Base-Base interactions energy: -621.217 where: short stacking energy: -268.309 Base-Backbone interact. energy: 0.597 local terms energy: -278.250075 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1280.127411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.127411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.785253 (E_RNA) where: Base-Base interactions energy: -880.735 where: short stacking energy: -393.525 Base-Backbone interact. energy: -0.906 local terms energy: -400.144472 where: bonds (distance) C4'-P energy: -69.235 bonds (distance) P-C4' energy: -76.129 flat angles C4'-P-C4' energy: -80.320 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -116.587 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1266.815357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.815357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.762049 (E_RNA) where: Base-Base interactions energy: -857.057 where: short stacking energy: -402.136 Base-Backbone interact. energy: -2.301 local terms energy: -409.404568 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -75.390 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -53.424 tors. eta vs tors. theta energy: -126.106 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1220.427239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.427239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.122798 (E_RNA) where: Base-Base interactions energy: -837.714 where: short stacking energy: -361.476 Base-Backbone interact. energy: -1.024 local terms energy: -385.384417 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -82.046 flat angles P-C4'-P energy: -63.146 tors. eta vs tors. theta energy: -112.248 Dist. restrs. and SS energy: 3.696 (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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1180.505639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.505639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.033508 (E_RNA) where: Base-Base interactions energy: -815.720 where: short stacking energy: -354.902 Base-Backbone interact. energy: -0.810 local terms energy: -365.503677 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -105.170 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1194.305038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.305038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.850675 (E_RNA) where: Base-Base interactions energy: -833.938 where: short stacking energy: -368.815 Base-Backbone interact. energy: -1.152 local terms energy: -361.761026 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -66.006 flat angles C4'-P-C4' energy: -83.417 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -114.571 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1045.379584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.379584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.782589 (E_RNA) where: Base-Base interactions energy: -718.919 where: short stacking energy: -306.955 Base-Backbone interact. energy: -1.831 local terms energy: -333.032783 where: bonds (distance) C4'-P energy: -72.592 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -75.332 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -85.915 Dist. restrs. and SS energy: 8.403 (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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1062.199154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.199154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.085229 (E_RNA) where: Base-Base interactions energy: -736.464 where: short stacking energy: -318.771 Base-Backbone interact. energy: 4.798 local terms energy: -335.418672 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -91.028 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1028.493198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.493198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.160797 (E_RNA) where: Base-Base interactions energy: -721.191 where: short stacking energy: -323.680 Base-Backbone interact. energy: -0.213 local terms energy: -315.757068 where: bonds (distance) C4'-P energy: -62.361 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -92.445 Dist. restrs. and SS energy: 8.668 (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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -952.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.092758 (E_RNA) where: Base-Base interactions energy: -654.715 where: short stacking energy: -271.210 Base-Backbone interact. energy: -1.158 local terms energy: -304.219944 where: bonds (distance) C4'-P energy: -64.130 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -76.633 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -927.867989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.867989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.949224 (E_RNA) where: Base-Base interactions energy: -639.945 where: short stacking energy: -268.838 Base-Backbone interact. energy: -0.652 local terms energy: -296.351839 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -69.485 Dist. restrs. and SS energy: 9.081 (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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1282.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.004384 (E_RNA) where: Base-Base interactions energy: -876.284 where: short stacking energy: -393.626 Base-Backbone interact. energy: -1.074 local terms energy: -407.647198 where: bonds (distance) C4'-P energy: -71.674 bonds (distance) P-C4' energy: -83.438 flat angles C4'-P-C4' energy: -83.544 flat angles P-C4'-P energy: -55.781 tors. eta vs tors. theta energy: -113.211 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1280.070942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.070942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.295360 (E_RNA) where: Base-Base interactions energy: -865.924 where: short stacking energy: -403.795 Base-Backbone interact. energy: -1.524 local terms energy: -414.847014 where: bonds (distance) C4'-P energy: -74.578 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -85.294 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -123.690 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1225.683736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.683736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.427237 (E_RNA) where: Base-Base interactions energy: -843.835 where: short stacking energy: -376.506 Base-Backbone interact. energy: -1.168 local terms energy: -383.423932 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -71.367 flat angles C4'-P-C4' energy: -75.960 flat angles P-C4'-P energy: -57.908 tors. eta vs tors. theta energy: -110.323 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1176.768634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.768634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.227491 (E_RNA) where: Base-Base interactions energy: -804.521 where: short stacking energy: -362.025 Base-Backbone interact. energy: -1.058 local terms energy: -373.649016 where: bonds (distance) C4'-P energy: -65.840 bonds (distance) P-C4' energy: -66.795 flat angles C4'-P-C4' energy: -81.636 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -107.603 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1188.068065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.068065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.565786 (E_RNA) where: Base-Base interactions energy: -791.866 where: short stacking energy: -346.720 Base-Backbone interact. energy: -1.581 local terms energy: -397.118413 where: bonds (distance) C4'-P energy: -69.743 bonds (distance) P-C4' energy: -74.079 flat angles C4'-P-C4' energy: -82.961 flat angles P-C4'-P energy: -61.493 tors. eta vs tors. theta energy: -108.843 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1068.524930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.524930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.284613 (E_RNA) where: Base-Base interactions energy: -734.806 where: short stacking energy: -322.680 Base-Backbone interact. energy: -1.510 local terms energy: -338.968767 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -72.526 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -87.878 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1032.334109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.334109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.161455 (E_RNA) where: Base-Base interactions energy: -705.117 where: short stacking energy: -313.231 Base-Backbone interact. energy: 4.929 local terms energy: -338.973127 where: bonds (distance) C4'-P energy: -67.153 bonds (distance) P-C4' energy: -62.837 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -89.331 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -994.256597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.256597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.853701 (E_RNA) where: Base-Base interactions energy: -709.784 where: short stacking energy: -305.523 Base-Backbone interact. energy: 6.750 local terms energy: -298.819461 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -929.049000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.049000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.389198 (E_RNA) where: Base-Base interactions energy: -667.650 where: short stacking energy: -284.413 Base-Backbone interact. energy: -0.698 local terms energy: -270.041189 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: 9.340 (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: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -888.559509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.559509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.727852 (E_RNA) where: Base-Base interactions energy: -625.945 where: short stacking energy: -255.984 Base-Backbone interact. energy: -2.174 local terms energy: -268.609053 where: bonds (distance) C4'-P energy: -59.183 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -67.447 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1284.388662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.388662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.155636 (E_RNA) where: Base-Base interactions energy: -865.861 where: short stacking energy: -383.911 Base-Backbone interact. energy: -0.394 local terms energy: -421.900595 where: bonds (distance) C4'-P energy: -80.347 bonds (distance) P-C4' energy: -71.575 flat angles C4'-P-C4' energy: -81.112 flat angles P-C4'-P energy: -57.149 tors. eta vs tors. theta energy: -131.718 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1272.228855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.228855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.441097 (E_RNA) where: Base-Base interactions energy: -870.091 where: short stacking energy: -393.372 Base-Backbone interact. energy: -0.398 local terms energy: -404.952832 where: bonds (distance) C4'-P energy: -65.595 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -87.533 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -123.584 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1220.950706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.950706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.503414 (E_RNA) where: Base-Base interactions energy: -837.743 where: short stacking energy: -356.376 Base-Backbone interact. energy: -0.452 local terms energy: -385.309086 where: bonds (distance) C4'-P energy: -75.820 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -81.637 flat angles P-C4'-P energy: -55.985 tors. eta vs tors. theta energy: -103.433 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1205.616763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.616763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.015421 (E_RNA) where: Base-Base interactions energy: -828.347 where: short stacking energy: -377.020 Base-Backbone interact. energy: -0.578 local terms energy: -379.090453 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -89.864 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -110.923 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1180.949263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.949263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.766769 (E_RNA) where: Base-Base interactions energy: -794.463 where: short stacking energy: -348.503 Base-Backbone interact. energy: -1.583 local terms energy: -386.720724 where: bonds (distance) C4'-P energy: -70.613 bonds (distance) P-C4' energy: -69.861 flat angles C4'-P-C4' energy: -87.490 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -105.506 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1081.867773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.867773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.456707 (E_RNA) where: Base-Base interactions energy: -746.033 where: short stacking energy: -338.591 Base-Backbone interact. energy: -2.228 local terms energy: -343.195491 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -71.818 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -96.287 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -988.158333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.158333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.213696 (E_RNA) where: Base-Base interactions energy: -667.710 where: short stacking energy: -284.747 Base-Backbone interact. energy: -2.051 local terms energy: -328.453292 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -63.036 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -48.010 tors. eta vs tors. theta energy: -80.808 Dist. restrs. and SS energy: 10.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -983.159534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.159534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.888785 (E_RNA) where: Base-Base interactions energy: -667.327 where: short stacking energy: -258.465 Base-Backbone interact. energy: 0.458 local terms energy: -327.019825 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -79.163 flat angles P-C4'-P energy: -55.754 tors. eta vs tors. theta energy: -69.846 Dist. restrs. and SS energy: 10.729 (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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -980.679361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.093294 (E_RNA) where: Base-Base interactions energy: -684.594 where: short stacking energy: -302.792 Base-Backbone interact. energy: 0.858 local terms energy: -301.357131 where: bonds (distance) C4'-P energy: -64.174 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -79.786 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -938.718329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.718329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.560101 (E_RNA) where: Base-Base interactions energy: -636.514 where: short stacking energy: -237.836 Base-Backbone interact. energy: -1.366 local terms energy: -304.680046 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1288.678280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.678280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.353013 (E_RNA) where: Base-Base interactions energy: -863.605 where: short stacking energy: -401.667 Base-Backbone interact. energy: -0.740 local terms energy: -426.007580 where: bonds (distance) C4'-P energy: -83.755 bonds (distance) P-C4' energy: -80.505 flat angles C4'-P-C4' energy: -86.258 flat angles P-C4'-P energy: -60.934 tors. eta vs tors. theta energy: -114.556 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1263.422186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.422186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.619637 (E_RNA) where: Base-Base interactions energy: -857.882 where: short stacking energy: -387.548 Base-Backbone interact. energy: 1.915 local terms energy: -409.652403 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -86.599 flat angles P-C4'-P energy: -68.249 tors. eta vs tors. theta energy: -117.113 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1241.853493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.853493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.770395 (E_RNA) where: Base-Base interactions energy: -841.450 where: short stacking energy: -388.964 Base-Backbone interact. energy: -1.551 local terms energy: -400.768780 where: bonds (distance) C4'-P energy: -66.917 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -88.536 flat angles P-C4'-P energy: -63.392 tors. eta vs tors. theta energy: -114.020 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1215.087190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.087190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.806509 (E_RNA) where: Base-Base interactions energy: -827.355 where: short stacking energy: -369.748 Base-Backbone interact. energy: -0.886 local terms energy: -389.565604 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -71.683 flat angles C4'-P-C4' energy: -84.976 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -115.900 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1186.992252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.992252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.185069 (E_RNA) where: Base-Base interactions energy: -820.615 where: short stacking energy: -357.700 Base-Backbone interact. energy: -1.443 local terms energy: -367.126643 where: bonds (distance) C4'-P energy: -67.809 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -78.185 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -115.282 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1087.334721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.334721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.796592 (E_RNA) where: Base-Base interactions energy: -747.027 where: short stacking energy: -332.731 Base-Backbone interact. energy: 0.606 local terms energy: -349.375466 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -98.304 Dist. restrs. and SS energy: 8.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1005.373526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.373526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.718295 (E_RNA) where: Base-Base interactions energy: -677.375 where: short stacking energy: -291.721 Base-Backbone interact. energy: -0.765 local terms energy: -337.577688 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -61.647 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -49.566 tors. eta vs tors. theta energy: -86.863 Dist. restrs. and SS energy: 10.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -964.662785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.662785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.101678 (E_RNA) where: Base-Base interactions energy: -674.114 where: short stacking energy: -275.302 Base-Backbone interact. energy: 1.399 local terms energy: -298.387087 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: 6.439 (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: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -987.881720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.881720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.521193 (E_RNA) where: Base-Base interactions energy: -678.779 where: short stacking energy: -284.462 Base-Backbone interact. energy: -1.965 local terms energy: -314.776934 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -84.494 Dist. restrs. and SS energy: 7.639 (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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -967.562486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.562486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.868389 (E_RNA) where: Base-Base interactions energy: -657.652 where: short stacking energy: -262.671 Base-Backbone interact. energy: -1.519 local terms energy: -311.697327 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -78.039 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1284.803144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.803144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.837179 (E_RNA) where: Base-Base interactions energy: -867.153 where: short stacking energy: -393.582 Base-Backbone interact. energy: -1.075 local terms energy: -418.609213 where: bonds (distance) C4'-P energy: -84.775 bonds (distance) P-C4' energy: -78.175 flat angles C4'-P-C4' energy: -81.897 flat angles P-C4'-P energy: -53.640 tors. eta vs tors. theta energy: -120.123 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1261.257380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.257380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.890171 (E_RNA) where: Base-Base interactions energy: -852.315 where: short stacking energy: -370.192 Base-Backbone interact. energy: -1.052 local terms energy: -410.522953 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -83.228 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -120.785 Dist. restrs. and SS energy: 2.633 (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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1218.276115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.276115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.263080 (E_RNA) where: Base-Base interactions energy: -814.090 where: short stacking energy: -360.787 Base-Backbone interact. energy: -0.399 local terms energy: -405.774268 where: bonds (distance) C4'-P energy: -75.302 bonds (distance) P-C4' energy: -72.932 flat angles C4'-P-C4' energy: -85.751 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -112.006 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1206.653711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.653711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.854693 (E_RNA) where: Base-Base interactions energy: -840.246 where: short stacking energy: -376.020 Base-Backbone interact. energy: 0.872 local terms energy: -370.480156 where: bonds (distance) C4'-P energy: -69.828 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -71.749 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -115.763 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1178.318081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.318081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.522314 (E_RNA) where: Base-Base interactions energy: -802.157 where: short stacking energy: -349.758 Base-Backbone interact. energy: -0.410 local terms energy: -377.956086 where: bonds (distance) C4'-P energy: -67.910 bonds (distance) P-C4' energy: -72.946 flat angles C4'-P-C4' energy: -86.485 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -104.261 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1065.127720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.127720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.131808 (E_RNA) where: Base-Base interactions energy: -742.423 where: short stacking energy: -308.448 Base-Backbone interact. energy: -0.950 local terms energy: -326.759044 where: bonds (distance) C4'-P energy: -64.233 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -72.598 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -85.241 Dist. restrs. and SS energy: 5.004 (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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1051.931820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.931820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.358745 (E_RNA) where: Base-Base interactions energy: -709.397 where: short stacking energy: -299.310 Base-Backbone interact. energy: -0.900 local terms energy: -349.061671 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -66.507 flat angles C4'-P-C4' energy: -74.125 flat angles P-C4'-P energy: -54.715 tors. eta vs tors. theta energy: -85.855 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -999.902800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.902800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.364576 (E_RNA) where: Base-Base interactions energy: -689.986 where: short stacking energy: -277.223 Base-Backbone interact. energy: 2.836 local terms energy: -319.215141 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -84.032 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -982.252854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.252854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.506354 (E_RNA) where: Base-Base interactions energy: -685.042 where: short stacking energy: -271.923 Base-Backbone interact. energy: -0.200 local terms energy: -305.263762 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -79.353 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -81.802 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -984.601323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.601323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.585070 (E_RNA) where: Base-Base interactions energy: -672.124 where: short stacking energy: -281.265 Base-Backbone interact. energy: -1.342 local terms energy: -318.119094 where: bonds (distance) C4'-P energy: -68.678 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -84.710 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1275.948830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.948830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.193452 (E_RNA) where: Base-Base interactions energy: -870.211 where: short stacking energy: -394.323 Base-Backbone interact. energy: -0.429 local terms energy: -407.553188 where: bonds (distance) C4'-P energy: -73.818 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -87.463 flat angles P-C4'-P energy: -60.479 tors. eta vs tors. theta energy: -116.991 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1256.655424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.655424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.341443 (E_RNA) where: Base-Base interactions energy: -849.532 where: short stacking energy: -363.300 Base-Backbone interact. energy: -0.947 local terms energy: -408.862798 where: bonds (distance) C4'-P energy: -70.216 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -83.401 flat angles P-C4'-P energy: -66.740 tors. eta vs tors. theta energy: -112.864 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1221.568606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.568606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.415386 (E_RNA) where: Base-Base interactions energy: -830.054 where: short stacking energy: -372.905 Base-Backbone interact. energy: -1.081 local terms energy: -393.280357 where: bonds (distance) C4'-P energy: -64.503 bonds (distance) P-C4' energy: -75.201 flat angles C4'-P-C4' energy: -82.866 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -114.599 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1213.435458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.435458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.696947 (E_RNA) where: Base-Base interactions energy: -827.736 where: short stacking energy: -356.632 Base-Backbone interact. energy: -0.716 local terms energy: -388.245684 where: bonds (distance) C4'-P energy: -71.106 bonds (distance) P-C4' energy: -65.483 flat angles C4'-P-C4' energy: -84.350 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -113.765 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1186.085854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.085854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.542156 (E_RNA) where: Base-Base interactions energy: -814.713 where: short stacking energy: -343.653 Base-Backbone interact. energy: -0.710 local terms energy: -373.119486 where: bonds (distance) C4'-P energy: -73.725 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -87.257 flat angles P-C4'-P energy: -56.486 tors. eta vs tors. theta energy: -103.279 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1054.923886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.923886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.023668 (E_RNA) where: Base-Base interactions energy: -713.485 where: short stacking energy: -302.905 Base-Backbone interact. energy: -1.515 local terms energy: -345.024315 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -87.289 Dist. restrs. and SS energy: 5.100 (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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1074.048092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.048092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.233547 (E_RNA) where: Base-Base interactions energy: -738.722 where: short stacking energy: -333.437 Base-Backbone interact. energy: 2.118 local terms energy: -339.630456 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -73.093 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -93.067 Dist. restrs. and SS energy: 2.185 (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: 168 Temperature: 1.250000 Total energy: -980.546019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.546019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.131722 (E_RNA) where: Base-Base interactions energy: -664.199 where: short stacking energy: -282.214 Base-Backbone interact. energy: -2.599 local terms energy: -327.332978 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -81.492 Dist. restrs. and SS energy: 13.586 (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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -993.091013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.091013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.176246 (E_RNA) where: Base-Base interactions energy: -677.861 where: short stacking energy: -283.062 Base-Backbone interact. energy: 0.129 local terms energy: -320.444368 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -76.960 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -80.679 Dist. restrs. and SS energy: 5.085 (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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -927.209520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.209520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.369760 (E_RNA) where: Base-Base interactions energy: -650.275 where: short stacking energy: -278.927 Base-Backbone interact. energy: 3.251 local terms energy: -290.345354 where: bonds (distance) C4'-P energy: -72.420 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -74.314 Dist. restrs. and SS energy: 10.160 (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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1290.415393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.415393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.438195 (E_RNA) where: Base-Base interactions energy: -881.251 where: short stacking energy: -399.463 Base-Backbone interact. energy: -1.773 local terms energy: -409.413439 where: bonds (distance) C4'-P energy: -77.356 bonds (distance) P-C4' energy: -69.422 flat angles C4'-P-C4' energy: -80.892 flat angles P-C4'-P energy: -55.417 tors. eta vs tors. theta energy: -126.327 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1260.794548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.794548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.043645 (E_RNA) where: Base-Base interactions energy: -847.551 where: short stacking energy: -361.557 Base-Backbone interact. energy: -1.826 local terms energy: -414.666547 where: bonds (distance) C4'-P energy: -66.548 bonds (distance) P-C4' energy: -79.995 flat angles C4'-P-C4' energy: -85.100 flat angles P-C4'-P energy: -66.578 tors. eta vs tors. theta energy: -116.446 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1240.497325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.497325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.403076 (E_RNA) where: Base-Base interactions energy: -831.986 where: short stacking energy: -362.480 Base-Backbone interact. energy: -0.389 local terms energy: -413.027773 where: bonds (distance) C4'-P energy: -64.791 bonds (distance) P-C4' energy: -83.794 flat angles C4'-P-C4' energy: -88.387 flat angles P-C4'-P energy: -62.829 tors. eta vs tors. theta energy: -113.226 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1215.397303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.397303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.306308 (E_RNA) where: Base-Base interactions energy: -823.412 where: short stacking energy: -377.003 Base-Backbone interact. energy: -0.302 local terms energy: -393.593062 where: bonds (distance) C4'-P energy: -71.385 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -81.109 flat angles P-C4'-P energy: -61.184 tors. eta vs tors. theta energy: -118.174 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1182.292458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.292458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.763272 (E_RNA) where: Base-Base interactions energy: -818.079 where: short stacking energy: -344.541 Base-Backbone interact. energy: -1.011 local terms energy: -366.673372 where: bonds (distance) C4'-P energy: -73.845 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -81.945 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -99.729 Dist. restrs. and SS energy: 3.471 (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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1088.175751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.175751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.163163 (E_RNA) where: Base-Base interactions energy: -733.565 where: short stacking energy: -308.550 Base-Backbone interact. energy: -0.994 local terms energy: -355.604492 where: bonds (distance) C4'-P energy: -70.851 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -96.769 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1065.194817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.194817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.316161 (E_RNA) where: Base-Base interactions energy: -728.102 where: short stacking energy: -323.407 Base-Backbone interact. energy: -0.742 local terms energy: -341.471942 where: bonds (distance) C4'-P energy: -69.419 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -74.582 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -92.644 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1048.376980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.376980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.508055 (E_RNA) where: Base-Base interactions energy: -702.350 where: short stacking energy: -304.363 Base-Backbone interact. energy: 3.389 local terms energy: -355.547123 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -80.948 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -93.941 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -991.777083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.777083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.851518 (E_RNA) where: Base-Base interactions energy: -683.704 where: short stacking energy: -297.119 Base-Backbone interact. energy: -1.347 local terms energy: -316.800984 where: bonds (distance) C4'-P energy: -71.262 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -62.951 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -75.538 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -958.249554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.249554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.071151 (E_RNA) where: Base-Base interactions energy: -640.225 where: short stacking energy: -283.497 Base-Backbone interact. energy: 3.847 local terms energy: -329.692695 where: bonds (distance) C4'-P energy: -69.170 bonds (distance) P-C4' energy: -65.954 flat angles C4'-P-C4' energy: -71.967 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -82.894 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1284.924277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.924277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.950096 (E_RNA) where: Base-Base interactions energy: -876.191 where: short stacking energy: -384.721 Base-Backbone interact. energy: -0.782 local terms energy: -410.977640 where: bonds (distance) C4'-P energy: -80.148 bonds (distance) P-C4' energy: -65.963 flat angles C4'-P-C4' energy: -84.424 flat angles P-C4'-P energy: -60.479 tors. eta vs tors. theta energy: -119.964 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1250.470523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.470523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.811098 (E_RNA) where: Base-Base interactions energy: -842.534 where: short stacking energy: -370.002 Base-Backbone interact. energy: -2.356 local terms energy: -407.921474 where: bonds (distance) C4'-P energy: -78.493 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -90.822 flat angles P-C4'-P energy: -60.251 tors. eta vs tors. theta energy: -106.916 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1232.127593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.127593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.774750 (E_RNA) where: Base-Base interactions energy: -823.595 where: short stacking energy: -372.236 Base-Backbone interact. energy: -0.600 local terms energy: -410.580480 where: bonds (distance) C4'-P energy: -76.862 bonds (distance) P-C4' energy: -76.892 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -61.117 tors. eta vs tors. theta energy: -115.213 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1213.932293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.932293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.111458 (E_RNA) where: Base-Base interactions energy: -814.896 where: short stacking energy: -366.734 Base-Backbone interact. energy: -0.160 local terms energy: -401.055155 where: bonds (distance) C4'-P energy: -70.982 bonds (distance) P-C4' energy: -74.578 flat angles C4'-P-C4' energy: -83.535 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -117.156 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1189.169582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.590654 (E_RNA) where: Base-Base interactions energy: -802.694 where: short stacking energy: -345.804 Base-Backbone interact. energy: -2.486 local terms energy: -386.410963 where: bonds (distance) C4'-P energy: -65.396 bonds (distance) P-C4' energy: -82.414 flat angles C4'-P-C4' energy: -81.715 flat angles P-C4'-P energy: -50.666 tors. eta vs tors. theta energy: -106.220 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1099.633858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.633858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.452717 (E_RNA) where: Base-Base interactions energy: -745.815 where: short stacking energy: -314.045 Base-Backbone interact. energy: -1.231 local terms energy: -355.407078 where: bonds (distance) C4'-P energy: -65.100 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -59.039 tors. eta vs tors. theta energy: -92.392 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1056.055986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.055986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.352168 (E_RNA) where: Base-Base interactions energy: -738.214 where: short stacking energy: -315.170 Base-Backbone interact. energy: -1.063 local terms energy: -320.075114 where: bonds (distance) C4'-P energy: -67.670 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -65.716 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -90.809 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1029.650494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.650494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.154211 (E_RNA) where: Base-Base interactions energy: -700.450 where: short stacking energy: -312.405 Base-Backbone interact. energy: 1.202 local terms energy: -333.905720 where: bonds (distance) C4'-P energy: -64.515 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -96.913 Dist. restrs. and SS energy: 3.504 (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: 170 Temperature: 1.300000 Total energy: -1010.471760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.471760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.488389 (E_RNA) where: Base-Base interactions energy: -695.887 where: short stacking energy: -297.439 Base-Backbone interact. energy: -0.896 local terms energy: -318.706032 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -73.396 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -78.829 Dist. restrs. and SS energy: 5.017 (S_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: 170 Temperature: 1.350000 Total energy: -916.610654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.610654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.969472 (E_RNA) where: Base-Base interactions energy: -650.711 where: short stacking energy: -263.210 Base-Backbone interact. energy: -0.326 local terms energy: -271.932349 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -75.814 Dist. restrs. and SS energy: 6.359 (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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1282.283735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.283735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.994085 (E_RNA) where: Base-Base interactions energy: -859.683 where: short stacking energy: -390.974 Base-Backbone interact. energy: -1.237 local terms energy: -423.073579 where: bonds (distance) C4'-P energy: -73.915 bonds (distance) P-C4' energy: -74.776 flat angles C4'-P-C4' energy: -86.405 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -128.500 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1260.832720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.832720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.895953 (E_RNA) where: Base-Base interactions energy: -852.132 where: short stacking energy: -383.611 Base-Backbone interact. energy: -0.987 local terms energy: -409.776251 where: bonds (distance) C4'-P energy: -76.376 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -81.072 flat angles P-C4'-P energy: -66.976 tors. eta vs tors. theta energy: -121.229 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1217.735131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.735131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.284105 (E_RNA) where: Base-Base interactions energy: -824.545 where: short stacking energy: -355.004 Base-Backbone interact. energy: -1.107 local terms energy: -393.631738 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -76.441 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -112.266 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1201.645985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.645985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.352922 (E_RNA) where: Base-Base interactions energy: -814.918 where: short stacking energy: -353.926 Base-Backbone interact. energy: 1.669 local terms energy: -391.104508 where: bonds (distance) C4'-P energy: -73.019 bonds (distance) P-C4' energy: -75.450 flat angles C4'-P-C4' energy: -77.853 flat angles P-C4'-P energy: -60.346 tors. eta vs tors. theta energy: -104.436 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1185.832488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.832488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.147280 (E_RNA) where: Base-Base interactions energy: -806.506 where: short stacking energy: -364.805 Base-Backbone interact. energy: -0.521 local terms energy: -381.119648 where: bonds (distance) C4'-P energy: -73.951 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -88.223 flat angles P-C4'-P energy: -49.759 tors. eta vs tors. theta energy: -108.662 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1101.365396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.365396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.155384 (E_RNA) where: Base-Base interactions energy: -759.653 where: short stacking energy: -337.854 Base-Backbone interact. energy: -0.764 local terms energy: -343.738144 where: bonds (distance) C4'-P energy: -65.104 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -77.678 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -98.839 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1082.840234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.840234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.451644 (E_RNA) where: Base-Base interactions energy: -735.139 where: short stacking energy: -321.641 Base-Backbone interact. energy: -0.709 local terms energy: -354.603493 where: bonds (distance) C4'-P energy: -74.709 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -75.802 flat angles P-C4'-P energy: -55.005 tors. eta vs tors. theta energy: -89.237 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1012.659334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.659334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.984688 (E_RNA) where: Base-Base interactions energy: -698.387 where: short stacking energy: -289.515 Base-Backbone interact. energy: 3.247 local terms energy: -320.844627 where: bonds (distance) C4'-P energy: -69.204 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -76.400 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -996.108781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.108781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.198773 (E_RNA) where: Base-Base interactions energy: -678.357 where: short stacking energy: -291.865 Base-Backbone interact. energy: -2.249 local terms energy: -324.593152 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -76.045 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -86.024 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -908.889222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.889222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.889869 (E_RNA) where: Base-Base interactions energy: -633.383 where: short stacking energy: -268.568 Base-Backbone interact. energy: 0.781 local terms energy: -292.287851 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -65.370 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -82.597 Dist. restrs. and SS energy: 16.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1287.600327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.600327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.117205 (E_RNA) where: Base-Base interactions energy: -877.184 where: short stacking energy: -398.193 Base-Backbone interact. energy: 0.760 local terms energy: -413.692969 where: bonds (distance) C4'-P energy: -74.748 bonds (distance) P-C4' energy: -80.000 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -57.513 tors. eta vs tors. theta energy: -117.592 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1273.964877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.964877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.517621 (E_RNA) where: Base-Base interactions energy: -879.903 where: short stacking energy: -380.634 Base-Backbone interact. energy: -1.449 local terms energy: -394.166091 where: bonds (distance) C4'-P energy: -71.385 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -76.528 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -116.836 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1215.093097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.093097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.243639 (E_RNA) where: Base-Base interactions energy: -823.985 where: short stacking energy: -369.887 Base-Backbone interact. energy: -0.650 local terms energy: -392.608372 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -76.214 flat angles C4'-P-C4' energy: -84.622 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -108.552 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1173.985402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.985402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.727721 (E_RNA) where: Base-Base interactions energy: -792.014 where: short stacking energy: -362.223 Base-Backbone interact. energy: -2.469 local terms energy: -382.244377 where: bonds (distance) C4'-P energy: -68.369 bonds (distance) P-C4' energy: -76.050 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -52.190 tors. eta vs tors. theta energy: -107.565 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1211.406563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.406563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.090440 (E_RNA) where: Base-Base interactions energy: -823.837 where: short stacking energy: -379.724 Base-Backbone interact. energy: -1.240 local terms energy: -388.012805 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -67.969 flat angles C4'-P-C4' energy: -84.356 flat angles P-C4'-P energy: -54.722 tors. eta vs tors. theta energy: -114.114 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1118.929317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.929317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.478229 (E_RNA) where: Base-Base interactions energy: -781.827 where: short stacking energy: -321.275 Base-Backbone interact. energy: 1.974 local terms energy: -341.625950 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -72.476 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -99.088 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1074.002598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.002598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.989001 (E_RNA) where: Base-Base interactions energy: -735.279 where: short stacking energy: -317.781 Base-Backbone interact. energy: -1.762 local terms energy: -340.948338 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -71.992 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -50.666 tors. eta vs tors. theta energy: -95.066 Dist. restrs. and SS energy: 3.986 (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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1053.310031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.310031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.898280 (E_RNA) where: Base-Base interactions energy: -723.718 where: short stacking energy: -293.500 Base-Backbone interact. energy: -0.268 local terms energy: -334.912882 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -64.207 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -90.573 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1009.810769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.810769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.818677 (E_RNA) where: Base-Base interactions energy: -694.805 where: short stacking energy: -287.994 Base-Backbone interact. energy: -0.701 local terms energy: -318.313029 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -86.101 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -917.065575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.065575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.167521 (E_RNA) where: Base-Base interactions energy: -640.044 where: short stacking energy: -263.319 Base-Backbone interact. energy: 0.436 local terms energy: -284.559630 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -69.398 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -79.494 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1302.553472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.553472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.701985 (E_RNA) where: Base-Base interactions energy: -886.439 where: short stacking energy: -400.947 Base-Backbone interact. energy: 1.223 local terms energy: -420.485657 where: bonds (distance) C4'-P energy: -74.017 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -86.131 flat angles P-C4'-P energy: -66.340 tors. eta vs tors. theta energy: -121.854 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1267.095293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.095293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.873854 (E_RNA) where: Base-Base interactions energy: -853.991 where: short stacking energy: -382.449 Base-Backbone interact. energy: -1.606 local terms energy: -414.277695 where: bonds (distance) C4'-P energy: -82.402 bonds (distance) P-C4' energy: -74.806 flat angles C4'-P-C4' energy: -84.552 flat angles P-C4'-P energy: -57.113 tors. eta vs tors. theta energy: -115.405 Dist. restrs. and SS energy: 2.779 (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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1215.794338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.794338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.907740 (E_RNA) where: Base-Base interactions energy: -815.329 where: short stacking energy: -377.105 Base-Backbone interact. energy: -1.877 local terms energy: -400.701722 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -75.288 flat angles C4'-P-C4' energy: -84.878 flat angles P-C4'-P energy: -61.799 tors. eta vs tors. theta energy: -110.478 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1216.970059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.970059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.988768 (E_RNA) where: Base-Base interactions energy: -818.281 where: short stacking energy: -348.421 Base-Backbone interact. energy: -0.234 local terms energy: -400.474049 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -76.239 flat angles C4'-P-C4' energy: -86.740 flat angles P-C4'-P energy: -60.189 tors. eta vs tors. theta energy: -108.530 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1172.364715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.364715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.332557 (E_RNA) where: Base-Base interactions energy: -810.605 where: short stacking energy: -361.118 Base-Backbone interact. energy: -0.464 local terms energy: -364.263404 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -69.034 flat angles C4'-P-C4' energy: -78.502 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -107.464 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1115.047543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.047543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.580632 (E_RNA) where: Base-Base interactions energy: -785.160 where: short stacking energy: -326.111 Base-Backbone interact. energy: 0.230 local terms energy: -332.650707 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -68.706 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -88.948 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1094.199284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.199284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.943888 (E_RNA) where: Base-Base interactions energy: -742.661 where: short stacking energy: -317.261 Base-Backbone interact. energy: -0.106 local terms energy: -356.176827 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -69.430 flat angles C4'-P-C4' energy: -75.895 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -100.834 Dist. restrs. and SS energy: 4.745 (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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1044.965653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.965653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.396660 (E_RNA) where: Base-Base interactions energy: -729.115 where: short stacking energy: -305.304 Base-Backbone interact. energy: 4.486 local terms energy: -323.767847 where: bonds (distance) C4'-P energy: -67.751 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -95.202 Dist. restrs. and SS energy: 3.431 (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: 173 Temperature: 1.300000 Total energy: -958.753932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.753932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.918414 (E_RNA) where: Base-Base interactions energy: -657.286 where: short stacking energy: -282.953 Base-Backbone interact. energy: -1.229 local terms energy: -306.403471 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -68.744 flat angles C4'-P-C4' energy: -71.997 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -78.048 Dist. restrs. and SS energy: 6.164 (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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -900.195657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.195657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.886528 (E_RNA) where: Base-Base interactions energy: -625.589 where: short stacking energy: -258.348 Base-Backbone interact. energy: -1.712 local terms energy: -283.585615 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 10.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1304.935266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.935266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.735962 (E_RNA) where: Base-Base interactions energy: -875.141 where: short stacking energy: -398.451 Base-Backbone interact. energy: -1.726 local terms energy: -430.868640 where: bonds (distance) C4'-P energy: -77.734 bonds (distance) P-C4' energy: -83.978 flat angles C4'-P-C4' energy: -86.925 flat angles P-C4'-P energy: -56.485 tors. eta vs tors. theta energy: -125.747 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1256.191555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.191555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.465332 (E_RNA) where: Base-Base interactions energy: -855.067 where: short stacking energy: -383.172 Base-Backbone interact. energy: 0.934 local terms energy: -404.331843 where: bonds (distance) C4'-P energy: -72.408 bonds (distance) P-C4' energy: -71.642 flat angles C4'-P-C4' energy: -81.848 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -115.512 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1230.308251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.308251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.034520 (E_RNA) where: Base-Base interactions energy: -850.471 where: short stacking energy: -368.099 Base-Backbone interact. energy: -0.465 local terms energy: -381.098498 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -76.604 flat angles C4'-P-C4' energy: -78.000 flat angles P-C4'-P energy: -53.572 tors. eta vs tors. theta energy: -108.246 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1207.707804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.707804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.072173 (E_RNA) where: Base-Base interactions energy: -829.517 where: short stacking energy: -366.599 Base-Backbone interact. energy: -0.313 local terms energy: -380.241988 where: bonds (distance) C4'-P energy: -70.242 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -107.731 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1180.483276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.483276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.865381 (E_RNA) where: Base-Base interactions energy: -811.176 where: short stacking energy: -351.003 Base-Backbone interact. energy: -0.315 local terms energy: -371.375004 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -71.295 flat angles C4'-P-C4' energy: -76.362 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -109.345 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1090.567759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.567759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.985522 (E_RNA) where: Base-Base interactions energy: -748.404 where: short stacking energy: -323.979 Base-Backbone interact. energy: 0.970 local terms energy: -345.551287 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -81.624 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -89.660 Dist. restrs. and SS energy: 2.418 (S_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: 174 Temperature: 1.200000 Total energy: -1098.903992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.903992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.774432 (E_RNA) where: Base-Base interactions energy: -760.958 where: short stacking energy: -337.009 Base-Backbone interact. energy: 2.799 local terms energy: -343.615760 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -67.356 flat angles P-C4'-P energy: -58.962 tors. eta vs tors. theta energy: -97.776 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1021.931232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.931232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.392025 (E_RNA) where: Base-Base interactions energy: -715.063 where: short stacking energy: -303.496 Base-Backbone interact. energy: -1.449 local terms energy: -311.879543 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -83.837 Dist. restrs. and SS energy: 6.461 (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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -966.524120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.524120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.226745 (E_RNA) where: Base-Base interactions energy: -667.396 where: short stacking energy: -276.138 Base-Backbone interact. energy: -2.093 local terms energy: -300.737978 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -79.672 Dist. restrs. and SS energy: 3.703 (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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -880.072148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.072148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.477990 (E_RNA) where: Base-Base interactions energy: -613.330 where: short stacking energy: -247.774 Base-Backbone interact. energy: 0.571 local terms energy: -281.719668 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: 14.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1302.302975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.302975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.632834 (E_RNA) where: Base-Base interactions energy: -878.819 where: short stacking energy: -404.741 Base-Backbone interact. energy: -0.369 local terms energy: -426.445389 where: bonds (distance) C4'-P energy: -82.265 bonds (distance) P-C4' energy: -75.820 flat angles C4'-P-C4' energy: -86.992 flat angles P-C4'-P energy: -60.454 tors. eta vs tors. theta energy: -120.916 Dist. restrs. and SS energy: 3.330 (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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1253.116317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.116317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.052081 (E_RNA) where: Base-Base interactions energy: -855.684 where: short stacking energy: -376.330 Base-Backbone interact. energy: -1.174 local terms energy: -398.194712 where: bonds (distance) C4'-P energy: -78.894 bonds (distance) P-C4' energy: -67.767 flat angles C4'-P-C4' energy: -85.655 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -115.200 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1200.288685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.288685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.774896 (E_RNA) where: Base-Base interactions energy: -807.271 where: short stacking energy: -354.798 Base-Backbone interact. energy: -0.310 local terms energy: -395.194260 where: bonds (distance) C4'-P energy: -61.369 bonds (distance) P-C4' energy: -76.626 flat angles C4'-P-C4' energy: -84.280 flat angles P-C4'-P energy: -61.540 tors. eta vs tors. theta energy: -111.380 Dist. restrs. and SS energy: 2.486 (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: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1215.178049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.178049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.869200 (E_RNA) where: Base-Base interactions energy: -818.486 where: short stacking energy: -361.259 Base-Backbone interact. energy: -1.424 local terms energy: -398.959905 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -74.914 flat angles C4'-P-C4' energy: -90.063 flat angles P-C4'-P energy: -55.482 tors. eta vs tors. theta energy: -114.005 Dist. restrs. and SS energy: 3.691 (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: 175 Temperature: 1.100000 Total energy: -1173.105165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.105165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.432899 (E_RNA) where: Base-Base interactions energy: -811.792 where: short stacking energy: -359.126 Base-Backbone interact. energy: -0.863 local terms energy: -362.777891 where: bonds (distance) C4'-P energy: -66.836 bonds (distance) P-C4' energy: -73.604 flat angles C4'-P-C4' energy: -70.169 flat angles P-C4'-P energy: -46.460 tors. eta vs tors. theta energy: -105.710 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1098.747073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.747073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.603989 (E_RNA) where: Base-Base interactions energy: -764.292 where: short stacking energy: -333.110 Base-Backbone interact. energy: 2.368 local terms energy: -340.679488 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -74.620 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -97.065 Dist. restrs. and SS energy: 3.857 (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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1101.554073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.554073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.837816 (E_RNA) where: Base-Base interactions energy: -781.419 where: short stacking energy: -335.671 Base-Backbone interact. energy: -0.313 local terms energy: -322.106276 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -70.274 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -89.888 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1023.719815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.719815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.280208 (E_RNA) where: Base-Base interactions energy: -722.103 where: short stacking energy: -292.566 Base-Backbone interact. energy: 3.153 local terms energy: -311.329810 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -46.207 tors. eta vs tors. theta energy: -79.500 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -974.835690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.835690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.931986 (E_RNA) where: Base-Base interactions energy: -651.823 where: short stacking energy: -285.843 Base-Backbone interact. energy: -0.355 local terms energy: -332.754007 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -86.912 Dist. restrs. and SS energy: 10.096 (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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -879.168615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.168615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.251686 (E_RNA) where: Base-Base interactions energy: -611.101 where: short stacking energy: -261.882 Base-Backbone interact. energy: -1.109 local terms energy: -277.042014 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1310.247560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.247560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.488401 (E_RNA) where: Base-Base interactions energy: -880.904 where: short stacking energy: -395.625 Base-Backbone interact. energy: -0.261 local terms energy: -431.323959 where: bonds (distance) C4'-P energy: -75.448 bonds (distance) P-C4' energy: -76.154 flat angles C4'-P-C4' energy: -85.595 flat angles P-C4'-P energy: -68.689 tors. eta vs tors. theta energy: -125.437 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1259.974449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.974449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.531499 (E_RNA) where: Base-Base interactions energy: -857.405 where: short stacking energy: -393.702 Base-Backbone interact. energy: -1.135 local terms energy: -403.991152 where: bonds (distance) C4'-P energy: -68.605 bonds (distance) P-C4' energy: -69.618 flat angles C4'-P-C4' energy: -91.553 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -125.830 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1238.982329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.982329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.001494 (E_RNA) where: Base-Base interactions energy: -828.135 where: short stacking energy: -375.260 Base-Backbone interact. energy: 0.688 local terms energy: -413.554277 where: bonds (distance) C4'-P energy: -78.524 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -82.573 flat angles P-C4'-P energy: -60.494 tors. eta vs tors. theta energy: -113.334 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1180.694277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.694277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.586436 (E_RNA) where: Base-Base interactions energy: -815.450 where: short stacking energy: -350.446 Base-Backbone interact. energy: -0.835 local terms energy: -366.301378 where: bonds (distance) C4'-P energy: -66.955 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -74.579 flat angles P-C4'-P energy: -52.572 tors. eta vs tors. theta energy: -109.616 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1169.140368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.140368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.503291 (E_RNA) where: Base-Base interactions energy: -798.918 where: short stacking energy: -362.122 Base-Backbone interact. energy: -0.636 local terms energy: -371.949282 where: bonds (distance) C4'-P energy: -58.834 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -87.000 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -106.328 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1118.519821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.519821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.353101 (E_RNA) where: Base-Base interactions energy: -774.447 where: short stacking energy: -335.353 Base-Backbone interact. energy: -1.028 local terms energy: -344.878707 where: bonds (distance) C4'-P energy: -66.526 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -84.689 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -90.519 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1061.050742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.050742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.409961 (E_RNA) where: Base-Base interactions energy: -738.943 where: short stacking energy: -308.392 Base-Backbone interact. energy: 0.720 local terms energy: -327.186904 where: bonds (distance) C4'-P energy: -71.091 bonds (distance) P-C4' energy: -69.417 flat angles C4'-P-C4' energy: -68.072 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -77.381 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1060.350077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.350077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.086221 (E_RNA) where: Base-Base interactions energy: -747.383 where: short stacking energy: -319.561 Base-Backbone interact. energy: -1.298 local terms energy: -314.404897 where: bonds (distance) C4'-P energy: -60.166 bonds (distance) P-C4' energy: -68.881 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -92.897 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -964.323276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.323276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.044035 (E_RNA) where: Base-Base interactions energy: -669.000 where: short stacking energy: -284.589 Base-Backbone interact. energy: -1.428 local terms energy: -299.615819 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: 5.721 (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: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -835.909228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.909228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.455023 (E_RNA) where: Base-Base interactions energy: -597.572 where: short stacking energy: -237.108 Base-Backbone interact. energy: -2.142 local terms energy: -244.741378 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1281.404024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.404024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.100583 (E_RNA) where: Base-Base interactions energy: -867.747 where: short stacking energy: -389.774 Base-Backbone interact. energy: -0.353 local terms energy: -415.000918 where: bonds (distance) C4'-P energy: -73.549 bonds (distance) P-C4' energy: -62.596 flat angles C4'-P-C4' energy: -91.092 flat angles P-C4'-P energy: -64.986 tors. eta vs tors. theta energy: -122.779 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1279.702912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.702912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.362640 (E_RNA) where: Base-Base interactions energy: -862.649 where: short stacking energy: -394.718 Base-Backbone interact. energy: -0.773 local terms energy: -418.940486 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -76.028 flat angles C4'-P-C4' energy: -86.851 flat angles P-C4'-P energy: -67.918 tors. eta vs tors. theta energy: -116.955 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1237.769414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.769414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.266097 (E_RNA) where: Base-Base interactions energy: -822.862 where: short stacking energy: -364.330 Base-Backbone interact. energy: -1.964 local terms energy: -416.440167 where: bonds (distance) C4'-P energy: -77.634 bonds (distance) P-C4' energy: -80.071 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -114.380 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1194.456056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.456056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.796461 (E_RNA) where: Base-Base interactions energy: -811.592 where: short stacking energy: -358.300 Base-Backbone interact. energy: 0.705 local terms energy: -385.909580 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -73.967 flat angles C4'-P-C4' energy: -85.015 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -107.486 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1183.131637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.131637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.325462 (E_RNA) where: Base-Base interactions energy: -806.296 where: short stacking energy: -343.170 Base-Backbone interact. energy: 0.618 local terms energy: -380.646918 where: bonds (distance) C4'-P energy: -68.863 bonds (distance) P-C4' energy: -73.452 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -58.850 tors. eta vs tors. theta energy: -106.426 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1106.526253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.526253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.926403 (E_RNA) where: Base-Base interactions energy: -751.052 where: short stacking energy: -312.053 Base-Backbone interact. energy: 1.720 local terms energy: -360.593973 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -68.196 flat angles C4'-P-C4' energy: -80.970 flat angles P-C4'-P energy: -54.809 tors. eta vs tors. theta energy: -98.935 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1064.304566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.304566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.482675 (E_RNA) where: Base-Base interactions energy: -736.705 where: short stacking energy: -319.198 Base-Backbone interact. energy: -0.969 local terms energy: -331.808451 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -88.623 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1050.592628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.592628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.794371 (E_RNA) where: Base-Base interactions energy: -727.038 where: short stacking energy: -313.474 Base-Backbone interact. energy: -0.670 local terms energy: -326.085956 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -77.629 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -98.031 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -972.754532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.754532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.680252 (E_RNA) where: Base-Base interactions energy: -664.422 where: short stacking energy: -266.871 Base-Backbone interact. energy: 0.413 local terms energy: -313.671203 where: bonds (distance) C4'-P energy: -62.916 bonds (distance) P-C4' energy: -65.304 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -80.214 Dist. restrs. and SS energy: 4.926 (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: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -863.854958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.854958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.690708 (E_RNA) where: Base-Base interactions energy: -572.579 where: short stacking energy: -254.626 Base-Backbone interact. energy: -0.643 local terms energy: -297.468719 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -61.293 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -53.993 tors. eta vs tors. theta energy: -69.485 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1297.280213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.280213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.664771 (E_RNA) where: Base-Base interactions energy: -879.612 where: short stacking energy: -406.063 Base-Backbone interact. energy: -0.840 local terms energy: -419.212042 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -78.664 flat angles C4'-P-C4' energy: -83.390 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -127.268 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1265.132337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.132337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.453054 (E_RNA) where: Base-Base interactions energy: -857.275 where: short stacking energy: -384.013 Base-Backbone interact. energy: 0.694 local terms energy: -410.872048 where: bonds (distance) C4'-P energy: -70.614 bonds (distance) P-C4' energy: -70.012 flat angles C4'-P-C4' energy: -90.097 flat angles P-C4'-P energy: -64.559 tors. eta vs tors. theta energy: -115.590 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1226.886225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.886225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.248735 (E_RNA) where: Base-Base interactions energy: -835.772 where: short stacking energy: -361.122 Base-Backbone interact. energy: -0.828 local terms energy: -392.648817 where: bonds (distance) C4'-P energy: -67.628 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -84.302 flat angles P-C4'-P energy: -57.171 tors. eta vs tors. theta energy: -115.335 Dist. restrs. and SS energy: 2.363 (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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1205.869589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.869589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.037469 (E_RNA) where: Base-Base interactions energy: -819.039 where: short stacking energy: -373.622 Base-Backbone interact. energy: -0.627 local terms energy: -389.371050 where: bonds (distance) C4'-P energy: -68.207 bonds (distance) P-C4' energy: -76.936 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -58.778 tors. eta vs tors. theta energy: -111.856 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1184.735231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.735231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.697386 (E_RNA) where: Base-Base interactions energy: -808.543 where: short stacking energy: -362.821 Base-Backbone interact. energy: -0.787 local terms energy: -377.367346 where: bonds (distance) C4'-P energy: -66.578 bonds (distance) P-C4' energy: -67.859 flat angles C4'-P-C4' energy: -83.617 flat angles P-C4'-P energy: -55.621 tors. eta vs tors. theta energy: -103.693 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1113.387802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.387802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.117733 (E_RNA) where: Base-Base interactions energy: -755.748 where: short stacking energy: -325.869 Base-Backbone interact. energy: -0.699 local terms energy: -359.670136 where: bonds (distance) C4'-P energy: -75.881 bonds (distance) P-C4' energy: -62.974 flat angles C4'-P-C4' energy: -70.311 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -93.897 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1125.364822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.364822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.957442 (E_RNA) where: Base-Base interactions energy: -784.682 where: short stacking energy: -334.275 Base-Backbone interact. energy: -0.464 local terms energy: -343.811762 where: bonds (distance) C4'-P energy: -66.049 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -106.094 Dist. restrs. and SS energy: 3.593 (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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1032.098264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.098264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.706719 (E_RNA) where: Base-Base interactions energy: -727.677 where: short stacking energy: -301.551 Base-Backbone interact. energy: 4.186 local terms energy: -313.215687 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -84.298 Dist. restrs. and SS energy: 4.608 (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: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -994.033975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.033975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.104932 (E_RNA) where: Base-Base interactions energy: -675.557 where: short stacking energy: -289.860 Base-Backbone interact. energy: -1.059 local terms energy: -326.488141 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -73.131 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -82.112 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -889.054718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.054718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.362314 (E_RNA) where: Base-Base interactions energy: -596.937 where: short stacking energy: -238.446 Base-Backbone interact. energy: 2.446 local terms energy: -307.872207 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -68.611 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -69.296 Dist. restrs. and SS energy: 13.308 (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: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1285.254696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.254696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.431820 (E_RNA) where: Base-Base interactions energy: -871.249 where: short stacking energy: -378.723 Base-Backbone interact. energy: -1.561 local terms energy: -414.622610 where: bonds (distance) C4'-P energy: -76.314 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -83.876 flat angles P-C4'-P energy: -60.093 tors. eta vs tors. theta energy: -119.863 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1288.291763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.291763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.037699 (E_RNA) where: Base-Base interactions energy: -868.102 where: short stacking energy: -408.485 Base-Backbone interact. energy: -0.834 local terms energy: -422.101050 where: bonds (distance) C4'-P energy: -64.096 bonds (distance) P-C4' energy: -85.679 flat angles C4'-P-C4' energy: -87.764 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -122.811 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1238.972374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.972374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.139088 (E_RNA) where: Base-Base interactions energy: -854.136 where: short stacking energy: -384.096 Base-Backbone interact. energy: -1.985 local terms energy: -386.017693 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -86.559 flat angles P-C4'-P energy: -54.631 tors. eta vs tors. theta energy: -112.785 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1201.525944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.525944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.397808 (E_RNA) where: Base-Base interactions energy: -817.894 where: short stacking energy: -371.379 Base-Backbone interact. energy: -2.017 local terms energy: -383.487070 where: bonds (distance) C4'-P energy: -67.171 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -80.331 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -113.512 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1180.449967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.449967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.386421 (E_RNA) where: Base-Base interactions energy: -803.912 where: short stacking energy: -358.319 Base-Backbone interact. energy: 0.724 local terms energy: -379.199103 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -69.778 flat angles C4'-P-C4' energy: -81.143 flat angles P-C4'-P energy: -54.274 tors. eta vs tors. theta energy: -102.065 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1110.875260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.875260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.589120 (E_RNA) where: Base-Base interactions energy: -764.782 where: short stacking energy: -333.052 Base-Backbone interact. energy: -1.563 local terms energy: -349.243729 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -76.610 flat angles P-C4'-P energy: -52.282 tors. eta vs tors. theta energy: -98.139 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1120.918009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.918009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.297954 (E_RNA) where: Base-Base interactions energy: -784.020 where: short stacking energy: -355.306 Base-Backbone interact. energy: -1.424 local terms energy: -339.853779 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -52.192 tors. eta vs tors. theta energy: -98.809 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1015.492054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.492054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.163280 (E_RNA) where: Base-Base interactions energy: -704.294 where: short stacking energy: -299.820 Base-Backbone interact. energy: -0.814 local terms energy: -316.055557 where: bonds (distance) C4'-P energy: -65.173 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -72.581 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -83.881 Dist. restrs. and SS energy: 5.671 (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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -983.217073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.217073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.354576 (E_RNA) where: Base-Base interactions energy: -707.935 where: short stacking energy: -283.726 Base-Backbone interact. energy: 2.378 local terms energy: -280.797012 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -79.173 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -849.511989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.511989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.301759 (E_RNA) where: Base-Base interactions energy: -596.917 where: short stacking energy: -233.192 Base-Backbone interact. energy: -0.809 local terms energy: -260.575940 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -65.872 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 8.790 (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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1282.936869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.936869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.833099 (E_RNA) where: Base-Base interactions energy: -868.746 where: short stacking energy: -392.749 Base-Backbone interact. energy: -0.776 local terms energy: -416.311026 where: bonds (distance) C4'-P energy: -79.885 bonds (distance) P-C4' energy: -69.718 flat angles C4'-P-C4' energy: -87.136 flat angles P-C4'-P energy: -64.368 tors. eta vs tors. theta energy: -115.204 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1264.095545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.095545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.828857 (E_RNA) where: Base-Base interactions energy: -856.246 where: short stacking energy: -389.595 Base-Backbone interact. energy: 0.006 local terms energy: -409.587925 where: bonds (distance) C4'-P energy: -73.785 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -80.880 flat angles P-C4'-P energy: -66.578 tors. eta vs tors. theta energy: -119.169 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1238.870447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.870447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.280499 (E_RNA) where: Base-Base interactions energy: -853.370 where: short stacking energy: -386.330 Base-Backbone interact. energy: -0.289 local terms energy: -387.621604 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -86.278 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -116.138 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1192.115498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.115498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.919876 (E_RNA) where: Base-Base interactions energy: -820.819 where: short stacking energy: -358.832 Base-Backbone interact. energy: -1.116 local terms energy: -372.984967 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -84.312 flat angles P-C4'-P energy: -53.062 tors. eta vs tors. theta energy: -110.565 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1178.725358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.725358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.019848 (E_RNA) where: Base-Base interactions energy: -804.301 where: short stacking energy: -344.274 Base-Backbone interact. energy: -0.407 local terms energy: -376.311585 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -70.817 flat angles C4'-P-C4' energy: -83.534 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -107.576 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1123.311454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.311454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.100396 (E_RNA) where: Base-Base interactions energy: -763.768 where: short stacking energy: -333.234 Base-Backbone interact. energy: -1.322 local terms energy: -361.010061 where: bonds (distance) C4'-P energy: -75.067 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -95.979 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1121.730612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.730612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.779624 (E_RNA) where: Base-Base interactions energy: -783.011 where: short stacking energy: -351.563 Base-Backbone interact. energy: -1.072 local terms energy: -339.697126 where: bonds (distance) C4'-P energy: -58.437 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -105.252 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1005.082737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.082737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.448183 (E_RNA) where: Base-Base interactions energy: -696.400 where: short stacking energy: -296.892 Base-Backbone interact. energy: 0.308 local terms energy: -313.355767 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -68.441 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -84.759 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -984.785022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.785022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.390219 (E_RNA) where: Base-Base interactions energy: -676.985 where: short stacking energy: -289.553 Base-Backbone interact. energy: -0.853 local terms energy: -311.552155 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -62.142 flat angles C4'-P-C4' energy: -68.031 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -87.194 Dist. restrs. and SS energy: 4.605 (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: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -834.369221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.369221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.847120 (E_RNA) where: Base-Base interactions energy: -572.737 where: short stacking energy: -236.651 Base-Backbone interact. energy: 0.639 local terms energy: -276.748452 where: bonds (distance) C4'-P energy: -63.184 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: 14.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1274.162458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.162458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.048137 (E_RNA) where: Base-Base interactions energy: -870.999 where: short stacking energy: -382.992 Base-Backbone interact. energy: -0.523 local terms energy: -405.525687 where: bonds (distance) C4'-P energy: -75.815 bonds (distance) P-C4' energy: -64.437 flat angles C4'-P-C4' energy: -91.533 flat angles P-C4'-P energy: -59.265 tors. eta vs tors. theta energy: -114.477 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1266.876973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.876973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.769796 (E_RNA) where: Base-Base interactions energy: -854.712 where: short stacking energy: -385.034 Base-Backbone interact. energy: -1.004 local terms energy: -413.053122 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -75.223 flat angles C4'-P-C4' energy: -89.933 flat angles P-C4'-P energy: -63.697 tors. eta vs tors. theta energy: -124.873 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1227.974866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.974866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.050651 (E_RNA) where: Base-Base interactions energy: -830.282 where: short stacking energy: -369.873 Base-Backbone interact. energy: -1.236 local terms energy: -398.532967 where: bonds (distance) C4'-P energy: -69.742 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -84.447 flat angles P-C4'-P energy: -57.673 tors. eta vs tors. theta energy: -109.506 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1209.542411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.542411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.428022 (E_RNA) where: Base-Base interactions energy: -817.683 where: short stacking energy: -366.176 Base-Backbone interact. energy: -0.693 local terms energy: -394.052246 where: bonds (distance) C4'-P energy: -61.347 bonds (distance) P-C4' energy: -78.160 flat angles C4'-P-C4' energy: -86.939 flat angles P-C4'-P energy: -60.928 tors. eta vs tors. theta energy: -106.678 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1184.024950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.024950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.693441 (E_RNA) where: Base-Base interactions energy: -806.330 where: short stacking energy: -364.858 Base-Backbone interact. energy: -0.284 local terms energy: -381.079082 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -78.360 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -113.189 Dist. restrs. and SS energy: 3.668 (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: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1163.549322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.549322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.006776 (E_RNA) where: Base-Base interactions energy: -818.974 where: short stacking energy: -353.236 Base-Backbone interact. energy: -0.432 local terms energy: -346.601364 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -68.617 flat angles C4'-P-C4' energy: -71.628 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -107.158 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1087.922420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.922420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.915058 (E_RNA) where: Base-Base interactions energy: -773.724 where: short stacking energy: -321.937 Base-Backbone interact. energy: -0.257 local terms energy: -317.933691 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -67.530 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -96.683 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1009.086041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.086041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.388924 (E_RNA) where: Base-Base interactions energy: -692.542 where: short stacking energy: -286.881 Base-Backbone interact. energy: -1.873 local terms energy: -320.973815 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -62.790 flat angles C4'-P-C4' energy: -68.689 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -97.159 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1006.558596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.558596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.036947 (E_RNA) where: Base-Base interactions energy: -701.062 where: short stacking energy: -297.702 Base-Backbone interact. energy: -0.915 local terms energy: -311.060153 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -83.958 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -855.370392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.370392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.427851 (E_RNA) where: Base-Base interactions energy: -592.322 where: short stacking energy: -245.449 Base-Backbone interact. energy: -0.123 local terms energy: -269.982360 where: bonds (distance) C4'-P energy: -58.570 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1291.063008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.063008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.307586 (E_RNA) where: Base-Base interactions energy: -870.977 where: short stacking energy: -397.849 Base-Backbone interact. energy: -1.181 local terms energy: -421.149696 where: bonds (distance) C4'-P energy: -69.697 bonds (distance) P-C4' energy: -83.925 flat angles C4'-P-C4' energy: -83.717 flat angles P-C4'-P energy: -62.407 tors. eta vs tors. theta energy: -121.403 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1268.851907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.851907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.016824 (E_RNA) where: Base-Base interactions energy: -861.549 where: short stacking energy: -379.499 Base-Backbone interact. energy: -0.739 local terms energy: -408.729059 where: bonds (distance) C4'-P energy: -77.585 bonds (distance) P-C4' energy: -71.334 flat angles C4'-P-C4' energy: -82.536 flat angles P-C4'-P energy: -56.852 tors. eta vs tors. theta energy: -120.422 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1246.702829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.702829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.020481 (E_RNA) where: Base-Base interactions energy: -848.689 where: short stacking energy: -375.631 Base-Backbone interact. energy: -1.472 local terms energy: -399.859633 where: bonds (distance) C4'-P energy: -72.199 bonds (distance) P-C4' energy: -76.922 flat angles C4'-P-C4' energy: -86.095 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -106.870 Dist. restrs. and SS energy: 3.318 (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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1203.064308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.064308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.239987 (E_RNA) where: Base-Base interactions energy: -825.330 where: short stacking energy: -354.365 Base-Backbone interact. energy: 0.323 local terms energy: -380.233532 where: bonds (distance) C4'-P energy: -65.820 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -78.702 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -113.888 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1182.261676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.261676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.122599 (E_RNA) where: Base-Base interactions energy: -801.799 where: short stacking energy: -349.727 Base-Backbone interact. energy: -0.452 local terms energy: -382.871591 where: bonds (distance) C4'-P energy: -66.412 bonds (distance) P-C4' energy: -66.924 flat angles C4'-P-C4' energy: -81.978 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -107.911 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1163.010861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.010861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.646184 (E_RNA) where: Base-Base interactions energy: -784.556 where: short stacking energy: -341.349 Base-Backbone interact. energy: -1.148 local terms energy: -379.941685 where: bonds (distance) C4'-P energy: -70.904 bonds (distance) P-C4' energy: -68.703 flat angles C4'-P-C4' energy: -84.963 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -104.533 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1105.607115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.607115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.734830 (E_RNA) where: Base-Base interactions energy: -774.227 where: short stacking energy: -337.221 Base-Backbone interact. energy: -2.208 local terms energy: -333.300197 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -62.172 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -97.222 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -987.066909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.066909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.366799 (E_RNA) where: Base-Base interactions energy: -670.736 where: short stacking energy: -287.756 Base-Backbone interact. energy: -0.064 local terms energy: -328.566571 where: bonds (distance) C4'-P energy: -73.506 bonds (distance) P-C4' energy: -69.639 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: 12.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -971.885844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.885844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.872912 (E_RNA) where: Base-Base interactions energy: -676.698 where: short stacking energy: -282.702 Base-Backbone interact. energy: -1.529 local terms energy: -305.646412 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -80.132 Dist. restrs. and SS energy: 11.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -848.485150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.485150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.059322 (E_RNA) where: Base-Base interactions energy: -580.274 where: short stacking energy: -241.354 Base-Backbone interact. energy: -3.231 local terms energy: -276.554294 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1309.569407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.569407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.232700 (E_RNA) where: Base-Base interactions energy: -890.571 where: short stacking energy: -394.674 Base-Backbone interact. energy: -0.660 local terms energy: -420.001437 where: bonds (distance) C4'-P energy: -74.543 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -81.630 flat angles P-C4'-P energy: -63.366 tors. eta vs tors. theta energy: -128.142 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1264.341336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.341336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.869866 (E_RNA) where: Base-Base interactions energy: -862.702 where: short stacking energy: -397.726 Base-Backbone interact. energy: -0.499 local terms energy: -403.669382 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -73.618 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -61.831 tors. eta vs tors. theta energy: -123.222 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1231.006487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.006487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.172581 (E_RNA) where: Base-Base interactions energy: -872.349 where: short stacking energy: -379.989 Base-Backbone interact. energy: 0.638 local terms energy: -362.462091 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -92.040 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -107.049 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1184.824996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.824996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.252800 (E_RNA) where: Base-Base interactions energy: -804.653 where: short stacking energy: -355.939 Base-Backbone interact. energy: -0.712 local terms energy: -381.888002 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -75.095 flat angles C4'-P-C4' energy: -79.956 flat angles P-C4'-P energy: -53.975 tors. eta vs tors. theta energy: -111.811 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1158.505114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.505114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.437513 (E_RNA) where: Base-Base interactions energy: -797.023 where: short stacking energy: -334.082 Base-Backbone interact. energy: -0.863 local terms energy: -362.551962 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -101.386 Dist. restrs. and SS energy: 1.932 (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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1153.537844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.537844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.527144 (E_RNA) where: Base-Base interactions energy: -807.824 where: short stacking energy: -357.830 Base-Backbone interact. energy: 0.915 local terms energy: -348.617275 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -79.201 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -107.333 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1108.140954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.140954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.130024 (E_RNA) where: Base-Base interactions energy: -753.786 where: short stacking energy: -332.458 Base-Backbone interact. energy: -2.600 local terms energy: -354.744336 where: bonds (distance) C4'-P energy: -64.701 bonds (distance) P-C4' energy: -71.195 flat angles C4'-P-C4' energy: -82.735 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -95.214 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -976.440297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.440297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.268057 (E_RNA) where: Base-Base interactions energy: -670.645 where: short stacking energy: -277.959 Base-Backbone interact. energy: 1.686 local terms energy: -311.309133 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -77.384 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -971.277198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.277198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.527349 (E_RNA) where: Base-Base interactions energy: -658.349 where: short stacking energy: -277.577 Base-Backbone interact. energy: 0.015 local terms energy: -319.193540 where: bonds (distance) C4'-P energy: -67.555 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -92.152 Dist. restrs. and SS energy: 6.250 (S_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: 183 Temperature: 1.350000 Total energy: -846.474514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.474514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.539080 (E_RNA) where: Base-Base interactions energy: -582.142 where: short stacking energy: -242.950 Base-Backbone interact. energy: 4.039 local terms energy: -276.436639 where: bonds (distance) C4'-P energy: -66.539 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -75.705 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1283.172274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.172274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.121827 (E_RNA) where: Base-Base interactions energy: -858.722 where: short stacking energy: -397.127 Base-Backbone interact. energy: 0.672 local terms energy: -427.072211 where: bonds (distance) C4'-P energy: -76.547 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -86.576 flat angles P-C4'-P energy: -62.935 tors. eta vs tors. theta energy: -123.559 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1256.706168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.706168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.226881 (E_RNA) where: Base-Base interactions energy: -864.048 where: short stacking energy: -389.978 Base-Backbone interact. energy: -0.956 local terms energy: -394.222388 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -78.386 flat angles C4'-P-C4' energy: -80.143 flat angles P-C4'-P energy: -57.772 tors. eta vs tors. theta energy: -119.505 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1217.745461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.745461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.148700 (E_RNA) where: Base-Base interactions energy: -843.141 where: short stacking energy: -371.643 Base-Backbone interact. energy: -0.934 local terms energy: -376.074346 where: bonds (distance) C4'-P energy: -69.974 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -82.369 flat angles P-C4'-P energy: -62.300 tors. eta vs tors. theta energy: -102.898 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1211.541603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.541603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.835140 (E_RNA) where: Base-Base interactions energy: -828.056 where: short stacking energy: -363.074 Base-Backbone interact. energy: -1.224 local terms energy: -385.554844 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -73.021 flat angles C4'-P-C4' energy: -86.822 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -106.419 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1183.940210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.940210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.343372 (E_RNA) where: Base-Base interactions energy: -806.837 where: short stacking energy: -357.382 Base-Backbone interact. energy: -0.250 local terms energy: -379.255504 where: bonds (distance) C4'-P energy: -77.685 bonds (distance) P-C4' energy: -70.148 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -52.623 tors. eta vs tors. theta energy: -107.196 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1172.802719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.802719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.706371 (E_RNA) where: Base-Base interactions energy: -825.656 where: short stacking energy: -359.023 Base-Backbone interact. energy: -1.504 local terms energy: -348.546787 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -77.114 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -112.887 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1079.245430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.245430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.072217 (E_RNA) where: Base-Base interactions energy: -765.263 where: short stacking energy: -302.065 Base-Backbone interact. energy: 7.439 local terms energy: -325.248066 where: bonds (distance) C4'-P energy: -56.759 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -72.329 flat angles P-C4'-P energy: -54.974 tors. eta vs tors. theta energy: -88.254 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -957.041003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.041003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.137775 (E_RNA) where: Base-Base interactions energy: -641.325 where: short stacking energy: -259.761 Base-Backbone interact. energy: -0.137 local terms energy: -324.676132 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -72.751 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -76.817 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -943.113445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.113445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.515201 (E_RNA) where: Base-Base interactions energy: -641.730 where: short stacking energy: -257.265 Base-Backbone interact. energy: -2.481 local terms energy: -306.304337 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -61.325 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -80.151 Dist. restrs. and SS energy: 7.402 (S_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: 184 Temperature: 1.350000 Total energy: -841.785278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.785278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.222628 (E_RNA) where: Base-Base interactions energy: -578.191 where: short stacking energy: -242.071 Base-Backbone interact. energy: 0.435 local terms energy: -272.466622 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1282.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.247864 (E_RNA) where: Base-Base interactions energy: -881.250 where: short stacking energy: -388.035 Base-Backbone interact. energy: 1.542 local terms energy: -405.540649 where: bonds (distance) C4'-P energy: -60.656 bonds (distance) P-C4' energy: -72.300 flat angles C4'-P-C4' energy: -83.906 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -118.260 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1256.272723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.272723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.871281 (E_RNA) where: Base-Base interactions energy: -875.191 where: short stacking energy: -394.784 Base-Backbone interact. energy: -0.199 local terms energy: -382.481210 where: bonds (distance) C4'-P energy: -74.925 bonds (distance) P-C4' energy: -66.354 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -52.434 tors. eta vs tors. theta energy: -113.992 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1219.324874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.324874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.307455 (E_RNA) where: Base-Base interactions energy: -821.732 where: short stacking energy: -351.808 Base-Backbone interact. energy: -0.807 local terms energy: -399.768399 where: bonds (distance) C4'-P energy: -68.766 bonds (distance) P-C4' energy: -68.578 flat angles C4'-P-C4' energy: -90.410 flat angles P-C4'-P energy: -59.332 tors. eta vs tors. theta energy: -112.684 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1210.030268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.030268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.097084 (E_RNA) where: Base-Base interactions energy: -827.717 where: short stacking energy: -361.269 Base-Backbone interact. energy: -1.526 local terms energy: -383.854346 where: bonds (distance) C4'-P energy: -67.020 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -85.541 flat angles P-C4'-P energy: -58.089 tors. eta vs tors. theta energy: -103.934 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1187.633434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.633434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.284641 (E_RNA) where: Base-Base interactions energy: -810.152 where: short stacking energy: -361.675 Base-Backbone interact. energy: -0.455 local terms energy: -379.677987 where: bonds (distance) C4'-P energy: -67.649 bonds (distance) P-C4' energy: -75.365 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -107.011 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1094.811129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.811129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.240646 (E_RNA) where: Base-Base interactions energy: -765.628 where: short stacking energy: -333.917 Base-Backbone interact. energy: 0.107 local terms energy: -333.720507 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -52.746 tors. eta vs tors. theta energy: -96.942 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1114.138437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.138437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.369415 (E_RNA) where: Base-Base interactions energy: -779.197 where: short stacking energy: -333.410 Base-Backbone interact. energy: -0.793 local terms energy: -339.379635 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -80.512 flat angles P-C4'-P energy: -57.179 tors. eta vs tors. theta energy: -100.246 Dist. restrs. and SS energy: 5.231 (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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1017.692050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.692050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.583831 (E_RNA) where: Base-Base interactions energy: -712.574 where: short stacking energy: -294.450 Base-Backbone interact. energy: 1.127 local terms energy: -311.136392 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -93.706 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -930.579940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.579940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.633684 (E_RNA) where: Base-Base interactions energy: -655.782 where: short stacking energy: -280.980 Base-Backbone interact. energy: 4.984 local terms energy: -288.835569 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -841.258445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.258445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.489403 (E_RNA) where: Base-Base interactions energy: -571.579 where: short stacking energy: -249.100 Base-Backbone interact. energy: -1.980 local terms energy: -279.930116 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -78.895 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1296.337110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.337110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.847585 (E_RNA) where: Base-Base interactions energy: -870.911 where: short stacking energy: -401.335 Base-Backbone interact. energy: -0.617 local terms energy: -426.319919 where: bonds (distance) C4'-P energy: -74.246 bonds (distance) P-C4' energy: -81.113 flat angles C4'-P-C4' energy: -87.455 flat angles P-C4'-P energy: -58.711 tors. eta vs tors. theta energy: -124.795 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1253.559050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.559050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.212452 (E_RNA) where: Base-Base interactions energy: -861.464 where: short stacking energy: -385.303 Base-Backbone interact. energy: -3.245 local terms energy: -390.504225 where: bonds (distance) C4'-P energy: -77.816 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -88.134 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -111.478 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1211.825516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.825516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.086844 (E_RNA) where: Base-Base interactions energy: -826.880 where: short stacking energy: -384.940 Base-Backbone interact. energy: -1.798 local terms energy: -384.408609 where: bonds (distance) C4'-P energy: -75.692 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -78.163 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -112.190 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1202.046833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.046833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.076137 (E_RNA) where: Base-Base interactions energy: -840.427 where: short stacking energy: -367.640 Base-Backbone interact. energy: -0.563 local terms energy: -363.086299 where: bonds (distance) C4'-P energy: -70.838 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -79.334 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -104.418 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1199.213113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.213113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.275120 (E_RNA) where: Base-Base interactions energy: -835.716 where: short stacking energy: -369.298 Base-Backbone interact. energy: -0.199 local terms energy: -366.359987 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -68.162 flat angles C4'-P-C4' energy: -88.544 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -110.662 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1114.562909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.562909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.757989 (E_RNA) where: Base-Base interactions energy: -751.030 where: short stacking energy: -310.929 Base-Backbone interact. energy: -2.315 local terms energy: -365.413034 where: bonds (distance) C4'-P energy: -79.643 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -71.194 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -93.731 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1135.898523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.898523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.985949 (E_RNA) where: Base-Base interactions energy: -766.626 where: short stacking energy: -345.535 Base-Backbone interact. energy: -1.552 local terms energy: -370.808834 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -64.353 flat angles C4'-P-C4' energy: -82.962 flat angles P-C4'-P energy: -53.098 tors. eta vs tors. theta energy: -107.609 Dist. restrs. and SS energy: 3.087 (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: 186 Temperature: 1.250000 Total energy: -991.468760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.468760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.372174 (E_RNA) where: Base-Base interactions energy: -675.601 where: short stacking energy: -295.329 Base-Backbone interact. energy: -1.973 local terms energy: -320.797643 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -52.393 tors. eta vs tors. theta energy: -82.623 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -922.006910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.006910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.914225 (E_RNA) where: Base-Base interactions energy: -627.776 where: short stacking energy: -268.635 Base-Backbone interact. energy: 2.677 local terms energy: -306.815110 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -79.756 Dist. restrs. and SS energy: 9.907 (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: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -863.641190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.641190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.074649 (E_RNA) where: Base-Base interactions energy: -583.197 where: short stacking energy: -242.799 Base-Backbone interact. energy: -0.902 local terms energy: -289.975060 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -66.199 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -48.235 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: 10.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1298.107634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.107634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.131162 (E_RNA) where: Base-Base interactions energy: -877.753 where: short stacking energy: -385.471 Base-Backbone interact. energy: -1.587 local terms energy: -421.791722 where: bonds (distance) C4'-P energy: -77.515 bonds (distance) P-C4' energy: -73.524 flat angles C4'-P-C4' energy: -90.849 flat angles P-C4'-P energy: -64.352 tors. eta vs tors. theta energy: -115.552 Dist. restrs. and SS energy: 3.024 (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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1246.576736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.576736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.136743 (E_RNA) where: Base-Base interactions energy: -841.304 where: short stacking energy: -380.910 Base-Backbone interact. energy: -0.660 local terms energy: -407.172378 where: bonds (distance) C4'-P energy: -74.650 bonds (distance) P-C4' energy: -77.488 flat angles C4'-P-C4' energy: -85.849 flat angles P-C4'-P energy: -59.284 tors. eta vs tors. theta energy: -109.901 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1247.085696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.085696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.922398 (E_RNA) where: Base-Base interactions energy: -861.736 where: short stacking energy: -380.845 Base-Backbone interact. energy: -2.291 local terms energy: -385.895186 where: bonds (distance) C4'-P energy: -73.777 bonds (distance) P-C4' energy: -68.470 flat angles C4'-P-C4' energy: -79.191 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -111.536 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1211.109489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.109489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.602330 (E_RNA) where: Base-Base interactions energy: -821.999 where: short stacking energy: -353.141 Base-Backbone interact. energy: -1.061 local terms energy: -390.542496 where: bonds (distance) C4'-P energy: -66.602 bonds (distance) P-C4' energy: -70.305 flat angles C4'-P-C4' energy: -85.786 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -112.253 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1182.413785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.413785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.422038 (E_RNA) where: Base-Base interactions energy: -820.757 where: short stacking energy: -351.975 Base-Backbone interact. energy: 0.795 local terms energy: -364.460535 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -79.017 flat angles C4'-P-C4' energy: -71.786 flat angles P-C4'-P energy: -53.608 tors. eta vs tors. theta energy: -104.680 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1157.013397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.013397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.758198 (E_RNA) where: Base-Base interactions energy: -809.903 where: short stacking energy: -349.199 Base-Backbone interact. energy: 2.689 local terms energy: -352.544764 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -75.918 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 2.745 (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: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1076.361296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.361296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.473565 (E_RNA) where: Base-Base interactions energy: -736.684 where: short stacking energy: -311.988 Base-Backbone interact. energy: -2.144 local terms energy: -340.645904 where: bonds (distance) C4'-P energy: -70.010 bonds (distance) P-C4' energy: -69.097 flat angles C4'-P-C4' energy: -65.829 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -82.636 Dist. restrs. and SS energy: 3.112 (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: 187 Temperature: 1.250000 Total energy: -992.619141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.619141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.616115 (E_RNA) where: Base-Base interactions energy: -683.057 where: short stacking energy: -292.364 Base-Backbone interact. energy: -0.475 local terms energy: -317.084143 where: bonds (distance) C4'-P energy: -66.944 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -86.693 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -976.157713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.157713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.801467 (E_RNA) where: Base-Base interactions energy: -679.793 where: short stacking energy: -290.564 Base-Backbone interact. energy: 0.692 local terms energy: -309.700293 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -80.080 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -853.985020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.985020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.758387 (E_RNA) where: Base-Base interactions energy: -589.853 where: short stacking energy: -244.154 Base-Backbone interact. energy: -1.262 local terms energy: -274.642809 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1289.866033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.866033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.345895 (E_RNA) where: Base-Base interactions energy: -871.779 where: short stacking energy: -396.680 Base-Backbone interact. energy: -1.123 local terms energy: -419.444189 where: bonds (distance) C4'-P energy: -76.543 bonds (distance) P-C4' energy: -78.474 flat angles C4'-P-C4' energy: -83.889 flat angles P-C4'-P energy: -59.745 tors. eta vs tors. theta energy: -120.793 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1271.702216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.702216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.313964 (E_RNA) where: Base-Base interactions energy: -861.821 where: short stacking energy: -383.252 Base-Backbone interact. energy: -1.160 local terms energy: -411.333220 where: bonds (distance) C4'-P energy: -62.763 bonds (distance) P-C4' energy: -77.637 flat angles C4'-P-C4' energy: -86.370 flat angles P-C4'-P energy: -61.415 tors. eta vs tors. theta energy: -123.148 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1223.754641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.754641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.096827 (E_RNA) where: Base-Base interactions energy: -857.584 where: short stacking energy: -381.192 Base-Backbone interact. energy: -0.634 local terms energy: -367.879182 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -119.807 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1216.614987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.614987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.109106 (E_RNA) where: Base-Base interactions energy: -839.863 where: short stacking energy: -368.726 Base-Backbone interact. energy: 1.558 local terms energy: -380.804366 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -69.952 flat angles C4'-P-C4' energy: -80.370 flat angles P-C4'-P energy: -61.109 tors. eta vs tors. theta energy: -107.784 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1193.571355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.571355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.494653 (E_RNA) where: Base-Base interactions energy: -806.599 where: short stacking energy: -351.897 Base-Backbone interact. energy: -1.021 local terms energy: -387.874577 where: bonds (distance) C4'-P energy: -75.406 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -83.577 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -105.950 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1160.883849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.883849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.103984 (E_RNA) where: Base-Base interactions energy: -798.062 where: short stacking energy: -342.097 Base-Backbone interact. energy: -0.144 local terms energy: -364.898696 where: bonds (distance) C4'-P energy: -65.626 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -71.965 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -106.759 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1038.329793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.329793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.756679 (E_RNA) where: Base-Base interactions energy: -701.008 where: short stacking energy: -292.054 Base-Backbone interact. energy: -0.272 local terms energy: -339.477058 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -77.382 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -84.544 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1021.281746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.281746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.474661 (E_RNA) where: Base-Base interactions energy: -703.851 where: short stacking energy: -295.160 Base-Backbone interact. energy: -0.306 local terms energy: -321.317847 where: bonds (distance) C4'-P energy: -69.327 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1018.007822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.007822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.746279 (E_RNA) where: Base-Base interactions energy: -694.635 where: short stacking energy: -288.163 Base-Backbone interact. energy: 1.296 local terms energy: -331.408226 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -74.760 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -87.275 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -844.616898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.616898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.925431 (E_RNA) where: Base-Base interactions energy: -559.279 where: short stacking energy: -237.311 Base-Backbone interact. energy: -1.692 local terms energy: -300.954007 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: 17.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1266.482876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.482876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.087211 (E_RNA) where: Base-Base interactions energy: -864.973 where: short stacking energy: -393.269 Base-Backbone interact. energy: -0.303 local terms energy: -402.811427 where: bonds (distance) C4'-P energy: -77.326 bonds (distance) P-C4' energy: -76.027 flat angles C4'-P-C4' energy: -79.295 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -121.100 Dist. restrs. and SS energy: 1.604 (S_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: 189 Temperature: 0.950000 Total energy: -1274.028860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.028860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.546979 (E_RNA) where: Base-Base interactions energy: -871.209 where: short stacking energy: -376.065 Base-Backbone interact. energy: -0.322 local terms energy: -405.015680 where: bonds (distance) C4'-P energy: -71.680 bonds (distance) P-C4' energy: -72.794 flat angles C4'-P-C4' energy: -80.955 flat angles P-C4'-P energy: -62.920 tors. eta vs tors. theta energy: -116.668 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1234.467424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.467424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.101558 (E_RNA) where: Base-Base interactions energy: -838.759 where: short stacking energy: -370.278 Base-Backbone interact. energy: -0.900 local terms energy: -397.442363 where: bonds (distance) C4'-P energy: -73.926 bonds (distance) P-C4' energy: -76.507 flat angles C4'-P-C4' energy: -76.539 flat angles P-C4'-P energy: -61.061 tors. eta vs tors. theta energy: -109.410 Dist. restrs. and SS energy: 2.634 (S_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: 189 Temperature: 1.050000 Total energy: -1201.109787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.109787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.278321 (E_RNA) where: Base-Base interactions energy: -807.510 where: short stacking energy: -359.797 Base-Backbone interact. energy: -1.312 local terms energy: -394.455895 where: bonds (distance) C4'-P energy: -68.025 bonds (distance) P-C4' energy: -76.876 flat angles C4'-P-C4' energy: -77.934 flat angles P-C4'-P energy: -58.096 tors. eta vs tors. theta energy: -113.524 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1168.881421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.881421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.526633 (E_RNA) where: Base-Base interactions energy: -807.436 where: short stacking energy: -345.790 Base-Backbone interact. energy: 2.238 local terms energy: -366.328681 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -87.208 flat angles P-C4'-P energy: -53.073 tors. eta vs tors. theta energy: -105.350 Dist. restrs. and SS energy: 2.645 (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: 189 Temperature: 1.150000 Total energy: -1163.350101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.350101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.972538 (E_RNA) where: Base-Base interactions energy: -797.738 where: short stacking energy: -342.356 Base-Backbone interact. energy: -1.130 local terms energy: -367.104611 where: bonds (distance) C4'-P energy: -68.091 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -82.564 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -103.871 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1067.917641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.917641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.926933 (E_RNA) where: Base-Base interactions energy: -744.997 where: short stacking energy: -317.944 Base-Backbone interact. energy: -0.709 local terms energy: -326.220789 where: bonds (distance) C4'-P energy: -62.335 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -47.439 tors. eta vs tors. theta energy: -84.096 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1062.355308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.355308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.695692 (E_RNA) where: Base-Base interactions energy: -742.583 where: short stacking energy: -319.722 Base-Backbone interact. energy: 0.940 local terms energy: -324.053310 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -73.988 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -89.672 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1022.146342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.146342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.431109 (E_RNA) where: Base-Base interactions energy: -715.493 where: short stacking energy: -291.533 Base-Backbone interact. energy: 0.078 local terms energy: -314.016094 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -64.246 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -54.751 tors. eta vs tors. theta energy: -82.508 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -872.093033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.093033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.004265 (E_RNA) where: Base-Base interactions energy: -592.921 where: short stacking energy: -233.330 Base-Backbone interact. energy: -1.182 local terms energy: -289.901055 where: bonds (distance) C4'-P energy: -71.068 bonds (distance) P-C4' energy: -58.549 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 11.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1282.834420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.834420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.885422 (E_RNA) where: Base-Base interactions energy: -853.527 where: short stacking energy: -390.721 Base-Backbone interact. energy: -1.552 local terms energy: -429.805535 where: bonds (distance) C4'-P energy: -75.329 bonds (distance) P-C4' energy: -81.970 flat angles C4'-P-C4' energy: -91.788 flat angles P-C4'-P energy: -57.636 tors. eta vs tors. theta energy: -123.083 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1248.393992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.393992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.191391 (E_RNA) where: Base-Base interactions energy: -845.435 where: short stacking energy: -392.988 Base-Backbone interact. energy: 1.435 local terms energy: -407.191813 where: bonds (distance) C4'-P energy: -73.089 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -79.245 flat angles P-C4'-P energy: -61.787 tors. eta vs tors. theta energy: -118.117 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1230.072194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.072194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.596724 (E_RNA) where: Base-Base interactions energy: -847.926 where: short stacking energy: -374.604 Base-Backbone interact. energy: -0.927 local terms energy: -383.743162 where: bonds (distance) C4'-P energy: -67.507 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -79.596 flat angles P-C4'-P energy: -53.228 tors. eta vs tors. theta energy: -120.260 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1190.772563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.772563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.835910 (E_RNA) where: Base-Base interactions energy: -813.529 where: short stacking energy: -358.647 Base-Backbone interact. energy: -0.668 local terms energy: -378.639838 where: bonds (distance) C4'-P energy: -68.416 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -75.451 flat angles P-C4'-P energy: -56.542 tors. eta vs tors. theta energy: -114.840 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1183.576187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.576187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.968629 (E_RNA) where: Base-Base interactions energy: -809.347 where: short stacking energy: -353.496 Base-Backbone interact. energy: -1.777 local terms energy: -377.844859 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -87.634 flat angles P-C4'-P energy: -49.496 tors. eta vs tors. theta energy: -114.468 Dist. restrs. and SS energy: 5.392 (S_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: 190 Temperature: 1.150000 Total energy: -1157.911183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.911183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.558663 (E_RNA) where: Base-Base interactions energy: -793.007 where: short stacking energy: -338.475 Base-Backbone interact. energy: -2.510 local terms energy: -365.041901 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -63.765 flat angles C4'-P-C4' energy: -86.522 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -98.256 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1109.719541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.719541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.211391 (E_RNA) where: Base-Base interactions energy: -760.663 where: short stacking energy: -334.523 Base-Backbone interact. energy: -1.662 local terms energy: -351.885603 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -76.221 flat angles C4'-P-C4' energy: -72.428 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -93.555 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1031.290475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.290475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.860189 (E_RNA) where: Base-Base interactions energy: -724.245 where: short stacking energy: -307.668 Base-Backbone interact. energy: -1.641 local terms energy: -312.974690 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -65.707 flat angles C4'-P-C4' energy: -71.491 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -87.859 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -978.850759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.850759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.463951 (E_RNA) where: Base-Base interactions energy: -686.136 where: short stacking energy: -276.585 Base-Backbone interact. energy: -3.181 local terms energy: -294.146824 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -71.339 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -838.319707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.319707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.648649 (E_RNA) where: Base-Base interactions energy: -590.396 where: short stacking energy: -249.614 Base-Backbone interact. energy: -1.587 local terms energy: -258.665849 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -62.854 Dist. restrs. and SS energy: 12.329 (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: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1289.746252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.746252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.754798 (E_RNA) where: Base-Base interactions energy: -877.521 where: short stacking energy: -409.394 Base-Backbone interact. energy: -1.085 local terms energy: -414.149280 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -71.365 flat angles C4'-P-C4' energy: -87.398 flat angles P-C4'-P energy: -58.896 tors. eta vs tors. theta energy: -127.983 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1265.212062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.212062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.067417 (E_RNA) where: Base-Base interactions energy: -870.241 where: short stacking energy: -389.964 Base-Backbone interact. energy: -0.426 local terms energy: -397.401067 where: bonds (distance) C4'-P energy: -76.655 bonds (distance) P-C4' energy: -68.041 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -114.921 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1239.282170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.282170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.942870 (E_RNA) where: Base-Base interactions energy: -844.035 where: short stacking energy: -383.414 Base-Backbone interact. energy: -0.144 local terms energy: -396.763811 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -75.159 flat angles C4'-P-C4' energy: -83.246 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -123.551 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1226.664487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.664487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.934844 (E_RNA) where: Base-Base interactions energy: -832.614 where: short stacking energy: -352.454 Base-Backbone interact. energy: -0.441 local terms energy: -395.880269 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -79.959 flat angles C4'-P-C4' energy: -87.359 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -108.959 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1181.209955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.209955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.188842 (E_RNA) where: Base-Base interactions energy: -816.758 where: short stacking energy: -364.340 Base-Backbone interact. energy: 0.312 local terms energy: -367.742494 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -79.758 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -113.902 Dist. restrs. and SS energy: 2.979 (S_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: -1155.754436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.754436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.338502 (E_RNA) where: Base-Base interactions energy: -804.232 where: short stacking energy: -356.594 Base-Backbone interact. energy: -1.823 local terms energy: -351.282742 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -101.189 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1055.608304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.608304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.058857 (E_RNA) where: Base-Base interactions energy: -720.328 where: short stacking energy: -313.202 Base-Backbone interact. energy: 0.676 local terms energy: -343.407412 where: bonds (distance) C4'-P energy: -64.326 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -74.997 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -85.552 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1011.364720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.364720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.161771 (E_RNA) where: Base-Base interactions energy: -710.455 where: short stacking energy: -306.184 Base-Backbone interact. energy: 0.751 local terms energy: -308.457939 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -90.377 Dist. restrs. and SS energy: 6.797 (S_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: 191 Temperature: 1.300000 Total energy: -1051.162346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.162346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.840874 (E_RNA) where: Base-Base interactions energy: -711.529 where: short stacking energy: -321.788 Base-Backbone interact. energy: -2.428 local terms energy: -341.883893 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -71.880 flat angles P-C4'-P energy: -52.055 tors. eta vs tors. theta energy: -89.061 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -876.648146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.948814 (E_RNA) where: Base-Base interactions energy: -596.726 where: short stacking energy: -255.001 Base-Backbone interact. energy: -1.661 local terms energy: -289.561854 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -78.949 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1266.190640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.190640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.318736 (E_RNA) where: Base-Base interactions energy: -865.866 where: short stacking energy: -396.713 Base-Backbone interact. energy: -1.070 local terms energy: -402.382509 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -75.166 flat angles C4'-P-C4' energy: -84.568 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -118.809 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1265.650086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.650086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.417672 (E_RNA) where: Base-Base interactions energy: -857.176 where: short stacking energy: -380.492 Base-Backbone interact. energy: -0.434 local terms energy: -410.807425 where: bonds (distance) C4'-P energy: -66.797 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -91.815 flat angles P-C4'-P energy: -61.622 tors. eta vs tors. theta energy: -114.634 Dist. restrs. and SS energy: 2.768 (S_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: 192 Temperature: 1.000000 Total energy: -1233.482729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.482729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.123909 (E_RNA) where: Base-Base interactions energy: -851.339 where: short stacking energy: -377.925 Base-Backbone interact. energy: -0.921 local terms energy: -382.863998 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -90.460 flat angles P-C4'-P energy: -59.504 tors. eta vs tors. theta energy: -109.082 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1195.030178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.030178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.647136 (E_RNA) where: Base-Base interactions energy: -834.239 where: short stacking energy: -379.357 Base-Backbone interact. energy: -0.519 local terms energy: -362.889165 where: bonds (distance) C4'-P energy: -64.727 bonds (distance) P-C4' energy: -65.716 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -111.122 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1176.773123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.773123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.344615 (E_RNA) where: Base-Base interactions energy: -801.125 where: short stacking energy: -347.007 Base-Backbone interact. energy: -0.085 local terms energy: -378.134466 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -71.252 flat angles C4'-P-C4' energy: -78.196 flat angles P-C4'-P energy: -56.117 tors. eta vs tors. theta energy: -112.263 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1140.727371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.727371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.564678 (E_RNA) where: Base-Base interactions energy: -789.154 where: short stacking energy: -353.967 Base-Backbone interact. energy: -1.018 local terms energy: -354.392910 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -77.297 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -110.878 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1046.457175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.457175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.455025 (E_RNA) where: Base-Base interactions energy: -709.420 where: short stacking energy: -300.425 Base-Backbone interact. energy: -3.485 local terms energy: -339.550768 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -72.443 flat angles C4'-P-C4' energy: -76.772 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -88.651 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1052.859233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.859233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.350956 (E_RNA) where: Base-Base interactions energy: -732.410 where: short stacking energy: -303.829 Base-Backbone interact. energy: 3.001 local terms energy: -325.942472 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -73.191 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -85.421 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1048.509033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.509033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.139019 (E_RNA) where: Base-Base interactions energy: -724.412 where: short stacking energy: -310.138 Base-Backbone interact. energy: -0.904 local terms energy: -325.823210 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -72.943 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -86.913 Dist. restrs. and SS energy: 2.630 (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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -844.831052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.831052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.882579 (E_RNA) where: Base-Base interactions energy: -567.209 where: short stacking energy: -237.108 Base-Backbone interact. energy: -0.457 local terms energy: -286.216798 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1256.956462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.956462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.778401 (E_RNA) where: Base-Base interactions energy: -848.095 where: short stacking energy: -380.616 Base-Backbone interact. energy: 0.321 local terms energy: -413.004499 where: bonds (distance) C4'-P energy: -74.061 bonds (distance) P-C4' energy: -74.287 flat angles C4'-P-C4' energy: -80.691 flat angles P-C4'-P energy: -68.887 tors. eta vs tors. theta energy: -115.078 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1265.166901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.166901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.205208 (E_RNA) where: Base-Base interactions energy: -858.080 where: short stacking energy: -382.844 Base-Backbone interact. energy: -1.530 local terms energy: -408.595644 where: bonds (distance) C4'-P energy: -75.436 bonds (distance) P-C4' energy: -76.827 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -60.072 tors. eta vs tors. theta energy: -117.931 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1245.580559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.580559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.262841 (E_RNA) where: Base-Base interactions energy: -841.940 where: short stacking energy: -387.244 Base-Backbone interact. energy: -0.617 local terms energy: -406.706199 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -84.554 flat angles P-C4'-P energy: -63.506 tors. eta vs tors. theta energy: -116.579 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1203.758489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.758489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.486898 (E_RNA) where: Base-Base interactions energy: -825.337 where: short stacking energy: -367.765 Base-Backbone interact. energy: -1.976 local terms energy: -379.173393 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -61.050 tors. eta vs tors. theta energy: -111.827 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1165.950259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.950259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.635893 (E_RNA) where: Base-Base interactions energy: -805.381 where: short stacking energy: -342.647 Base-Backbone interact. energy: -0.388 local terms energy: -362.867105 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -56.547 tors. eta vs tors. theta energy: -103.674 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1157.295673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.295673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.105319 (E_RNA) where: Base-Base interactions energy: -796.321 where: short stacking energy: -345.596 Base-Backbone interact. energy: 0.273 local terms energy: -364.057864 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -73.209 flat angles P-C4'-P energy: -55.562 tors. eta vs tors. theta energy: -109.171 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1044.763852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.763852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.046282 (E_RNA) where: Base-Base interactions energy: -712.302 where: short stacking energy: -313.463 Base-Backbone interact. energy: 1.207 local terms energy: -341.950416 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -76.623 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -85.979 Dist. restrs. and SS energy: 8.282 (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: 193 Temperature: 1.250000 Total energy: -1068.444588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.444588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.794885 (E_RNA) where: Base-Base interactions energy: -738.889 where: short stacking energy: -329.790 Base-Backbone interact. energy: -1.137 local terms energy: -333.768881 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -67.652 flat angles P-C4'-P energy: -60.857 tors. eta vs tors. theta energy: -89.391 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1032.747271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.747271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.474634 (E_RNA) where: Base-Base interactions energy: -746.274 where: short stacking energy: -315.187 Base-Backbone interact. energy: -0.465 local terms energy: -289.735023 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -84.682 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -835.369283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.369283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.011393 (E_RNA) where: Base-Base interactions energy: -562.999 where: short stacking energy: -239.148 Base-Backbone interact. energy: -1.947 local terms energy: -284.066014 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -74.240 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 13.642 (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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1257.355576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.355576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.560634 (E_RNA) where: Base-Base interactions energy: -864.040 where: short stacking energy: -380.265 Base-Backbone interact. energy: -1.916 local terms energy: -394.605126 where: bonds (distance) C4'-P energy: -72.125 bonds (distance) P-C4' energy: -69.714 flat angles C4'-P-C4' energy: -85.279 flat angles P-C4'-P energy: -57.825 tors. eta vs tors. theta energy: -109.661 Dist. restrs. and SS energy: 3.205 (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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1262.456996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.456996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.332753 (E_RNA) where: Base-Base interactions energy: -855.958 where: short stacking energy: -370.432 Base-Backbone interact. energy: -1.832 local terms energy: -406.542284 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -69.474 flat angles C4'-P-C4' energy: -90.029 flat angles P-C4'-P energy: -60.572 tors. eta vs tors. theta energy: -116.934 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1239.538773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.538773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.404568 (E_RNA) where: Base-Base interactions energy: -839.987 where: short stacking energy: -373.596 Base-Backbone interact. energy: -1.105 local terms energy: -401.312677 where: bonds (distance) C4'-P energy: -77.267 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -88.322 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -108.796 Dist. restrs. and SS energy: 2.866 (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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1210.920519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.920519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.856958 (E_RNA) where: Base-Base interactions energy: -835.868 where: short stacking energy: -370.825 Base-Backbone interact. energy: -1.771 local terms energy: -376.218607 where: bonds (distance) C4'-P energy: -61.974 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -75.610 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -113.766 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1179.419726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.419726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.115291 (E_RNA) where: Base-Base interactions energy: -801.239 where: short stacking energy: -350.822 Base-Backbone interact. energy: -0.429 local terms energy: -379.447611 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -71.997 flat angles C4'-P-C4' energy: -83.429 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -108.683 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1147.893714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.893714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.795119 (E_RNA) where: Base-Base interactions energy: -771.367 where: short stacking energy: -343.199 Base-Backbone interact. energy: -0.314 local terms energy: -379.113649 where: bonds (distance) C4'-P energy: -70.845 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -76.323 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -108.188 Dist. restrs. and SS energy: 2.901 (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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1076.461256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.461256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.149102 (E_RNA) where: Base-Base interactions energy: -745.615 where: short stacking energy: -323.864 Base-Backbone interact. energy: 2.848 local terms energy: -338.382886 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -70.370 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -88.214 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1029.729179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.729179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.174082 (E_RNA) where: Base-Base interactions energy: -721.556 where: short stacking energy: -300.322 Base-Backbone interact. energy: 2.304 local terms energy: -315.922306 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -62.846 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -89.798 Dist. restrs. and SS energy: 5.445 (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: 194 Temperature: 1.300000 Total energy: -1031.758337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.758337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.916605 (E_RNA) where: Base-Base interactions energy: -707.266 where: short stacking energy: -289.832 Base-Backbone interact. energy: -1.675 local terms energy: -326.976210 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -77.622 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -806.273631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.273631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.366652 (E_RNA) where: Base-Base interactions energy: -553.183 where: short stacking energy: -219.402 Base-Backbone interact. energy: -2.076 local terms energy: -263.107498 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1269.230407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.230407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.306956 (E_RNA) where: Base-Base interactions energy: -867.036 where: short stacking energy: -387.031 Base-Backbone interact. energy: -1.433 local terms energy: -402.838181 where: bonds (distance) C4'-P energy: -77.997 bonds (distance) P-C4' energy: -68.873 flat angles C4'-P-C4' energy: -90.261 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -119.034 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1258.537953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.537953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.717658 (E_RNA) where: Base-Base interactions energy: -852.473 where: short stacking energy: -388.541 Base-Backbone interact. energy: -0.764 local terms energy: -407.480243 where: bonds (distance) C4'-P energy: -66.863 bonds (distance) P-C4' energy: -71.544 flat angles C4'-P-C4' energy: -83.315 flat angles P-C4'-P energy: -66.821 tors. eta vs tors. theta energy: -118.936 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1219.341134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.341134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.937637 (E_RNA) where: Base-Base interactions energy: -833.343 where: short stacking energy: -365.774 Base-Backbone interact. energy: 0.267 local terms energy: -389.862185 where: bonds (distance) C4'-P energy: -74.532 bonds (distance) P-C4' energy: -71.177 flat angles C4'-P-C4' energy: -81.138 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -110.013 Dist. restrs. and SS energy: 3.597 (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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1203.241787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.241787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.984818 (E_RNA) where: Base-Base interactions energy: -836.807 where: short stacking energy: -382.635 Base-Backbone interact. energy: -0.101 local terms energy: -369.077034 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -54.541 tors. eta vs tors. theta energy: -110.845 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1184.711288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.711288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.651502 (E_RNA) where: Base-Base interactions energy: -806.202 where: short stacking energy: -356.798 Base-Backbone interact. energy: 0.517 local terms energy: -380.966474 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -83.468 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -113.132 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1122.679721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.679721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.603160 (E_RNA) where: Base-Base interactions energy: -767.890 where: short stacking energy: -325.145 Base-Backbone interact. energy: -1.679 local terms energy: -356.034146 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -69.179 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -98.333 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1053.933905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.933905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.562708 (E_RNA) where: Base-Base interactions energy: -729.022 where: short stacking energy: -311.677 Base-Backbone interact. energy: -0.313 local terms energy: -331.227818 where: bonds (distance) C4'-P energy: -58.559 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -78.495 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -89.765 Dist. restrs. and SS energy: 6.629 (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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1061.561339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.561339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.746999 (E_RNA) where: Base-Base interactions energy: -717.293 where: short stacking energy: -313.855 Base-Backbone interact. energy: 1.746 local terms energy: -348.200290 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -75.676 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -88.796 Dist. restrs. and SS energy: 2.186 (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: 195 Temperature: 1.300000 Total energy: -1051.376442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.376442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.735489 (E_RNA) where: Base-Base interactions energy: -723.604 where: short stacking energy: -320.241 Base-Backbone interact. energy: -0.561 local terms energy: -331.571426 where: bonds (distance) C4'-P energy: -68.299 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -88.901 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -846.044332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.044332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.694725 (E_RNA) where: Base-Base interactions energy: -617.428 where: short stacking energy: -243.190 Base-Backbone interact. energy: 0.810 local terms energy: -238.076397 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1270.465725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.465725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.434395 (E_RNA) where: Base-Base interactions energy: -854.701 where: short stacking energy: -384.504 Base-Backbone interact. energy: -1.680 local terms energy: -417.053134 where: bonds (distance) C4'-P energy: -77.097 bonds (distance) P-C4' energy: -81.249 flat angles C4'-P-C4' energy: -82.550 flat angles P-C4'-P energy: -57.398 tors. eta vs tors. theta energy: -118.759 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1276.745415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.745415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.446135 (E_RNA) where: Base-Base interactions energy: -869.374 where: short stacking energy: -399.102 Base-Backbone interact. energy: -0.755 local terms energy: -409.317462 where: bonds (distance) C4'-P energy: -68.055 bonds (distance) P-C4' energy: -79.895 flat angles C4'-P-C4' energy: -84.687 flat angles P-C4'-P energy: -57.935 tors. eta vs tors. theta energy: -118.746 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1224.414235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.414235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.150897 (E_RNA) where: Base-Base interactions energy: -823.601 where: short stacking energy: -374.000 Base-Backbone interact. energy: -1.798 local terms energy: -400.752389 where: bonds (distance) C4'-P energy: -73.200 bonds (distance) P-C4' energy: -72.012 flat angles C4'-P-C4' energy: -80.371 flat angles P-C4'-P energy: -61.419 tors. eta vs tors. theta energy: -113.750 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1208.295882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.295882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.264409 (E_RNA) where: Base-Base interactions energy: -839.429 where: short stacking energy: -359.494 Base-Backbone interact. energy: -0.664 local terms energy: -371.171559 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -81.464 flat angles P-C4'-P energy: -56.199 tors. eta vs tors. theta energy: -114.317 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1166.877854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.877854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.402193 (E_RNA) where: Base-Base interactions energy: -791.275 where: short stacking energy: -341.833 Base-Backbone interact. energy: -0.380 local terms energy: -377.747365 where: bonds (distance) C4'-P energy: -74.478 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -81.997 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -109.751 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1128.954557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.954557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.838653 (E_RNA) where: Base-Base interactions energy: -775.296 where: short stacking energy: -337.352 Base-Backbone interact. energy: -0.793 local terms energy: -355.749652 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -63.292 flat angles C4'-P-C4' energy: -75.723 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -103.681 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1101.642959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.642959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.283079 (E_RNA) where: Base-Base interactions energy: -761.525 where: short stacking energy: -331.437 Base-Backbone interact. energy: 0.537 local terms energy: -344.294974 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -83.798 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -99.014 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -997.008895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.008895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.177347 (E_RNA) where: Base-Base interactions energy: -695.578 where: short stacking energy: -292.240 Base-Backbone interact. energy: -0.439 local terms energy: -304.160371 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -92.579 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1032.566306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.566306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.277263 (E_RNA) where: Base-Base interactions energy: -719.575 where: short stacking energy: -295.671 Base-Backbone interact. energy: -0.886 local terms energy: -314.815773 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -86.711 Dist. restrs. and SS energy: 2.711 (S_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: 196 Temperature: 1.350000 Total energy: -837.003745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.303117 (E_RNA) where: Base-Base interactions energy: -580.730 where: short stacking energy: -242.507 Base-Backbone interact. energy: 0.057 local terms energy: -271.630126 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 15.299 (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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1288.863910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.863910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.859995 (E_RNA) where: Base-Base interactions energy: -874.510 where: short stacking energy: -403.139 Base-Backbone interact. energy: -0.486 local terms energy: -416.863639 where: bonds (distance) C4'-P energy: -73.760 bonds (distance) P-C4' energy: -72.443 flat angles C4'-P-C4' energy: -91.897 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -118.603 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1261.342398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.342398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.402939 (E_RNA) where: Base-Base interactions energy: -850.345 where: short stacking energy: -392.198 Base-Backbone interact. energy: -0.427 local terms energy: -413.630604 where: bonds (distance) C4'-P energy: -74.884 bonds (distance) P-C4' energy: -74.518 flat angles C4'-P-C4' energy: -82.457 flat angles P-C4'-P energy: -61.105 tors. eta vs tors. theta energy: -120.667 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1250.086534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.086534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.387714 (E_RNA) where: Base-Base interactions energy: -850.426 where: short stacking energy: -380.693 Base-Backbone interact. energy: -1.012 local terms energy: -400.950188 where: bonds (distance) C4'-P energy: -66.451 bonds (distance) P-C4' energy: -78.109 flat angles C4'-P-C4' energy: -86.706 flat angles P-C4'-P energy: -56.653 tors. eta vs tors. theta energy: -113.030 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1214.809419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.809419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.110991 (E_RNA) where: Base-Base interactions energy: -821.919 where: short stacking energy: -358.886 Base-Backbone interact. energy: -0.973 local terms energy: -394.219367 where: bonds (distance) C4'-P energy: -81.386 bonds (distance) P-C4' energy: -76.085 flat angles C4'-P-C4' energy: -86.347 flat angles P-C4'-P energy: -48.410 tors. eta vs tors. theta energy: -101.992 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1176.871823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.871823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.982411 (E_RNA) where: Base-Base interactions energy: -822.125 where: short stacking energy: -368.170 Base-Backbone interact. energy: 1.433 local terms energy: -359.290478 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -108.861 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1124.567135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.567135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.203081 (E_RNA) where: Base-Base interactions energy: -760.207 where: short stacking energy: -338.366 Base-Backbone interact. energy: -0.061 local terms energy: -366.934320 where: bonds (distance) C4'-P energy: -70.172 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -68.825 flat angles P-C4'-P energy: -62.749 tors. eta vs tors. theta energy: -100.370 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1122.909715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.909715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.492402 (E_RNA) where: Base-Base interactions energy: -767.385 where: short stacking energy: -325.670 Base-Backbone interact. energy: 1.607 local terms energy: -359.714114 where: bonds (distance) C4'-P energy: -64.275 bonds (distance) P-C4' energy: -68.884 flat angles C4'-P-C4' energy: -70.371 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -111.422 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1041.208363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.208363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.212499 (E_RNA) where: Base-Base interactions energy: -703.733 where: short stacking energy: -294.869 Base-Backbone interact. energy: -0.338 local terms energy: -340.141065 where: bonds (distance) C4'-P energy: -67.480 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -74.263 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -82.483 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -962.194867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.194867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.949329 (E_RNA) where: Base-Base interactions energy: -645.343 where: short stacking energy: -274.646 Base-Backbone interact. energy: -2.256 local terms energy: -321.350472 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -70.325 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -834.633607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.633607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.912223 (E_RNA) where: Base-Base interactions energy: -587.012 where: short stacking energy: -232.052 Base-Backbone interact. energy: 2.504 local terms energy: -264.404790 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -59.138 Dist. restrs. and SS energy: 14.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1287.897027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.897027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.987709 (E_RNA) where: Base-Base interactions energy: -881.913 where: short stacking energy: -399.693 Base-Backbone interact. energy: -0.488 local terms energy: -407.586351 where: bonds (distance) C4'-P energy: -82.611 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -84.610 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -119.955 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1259.837929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.837929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.471659 (E_RNA) where: Base-Base interactions energy: -863.274 where: short stacking energy: -371.971 Base-Backbone interact. energy: -0.613 local terms energy: -398.585060 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -75.862 flat angles C4'-P-C4' energy: -90.326 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -110.522 Dist. restrs. and SS energy: 2.634 (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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1222.345771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.345771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.945202 (E_RNA) where: Base-Base interactions energy: -834.474 where: short stacking energy: -374.724 Base-Backbone interact. energy: -0.597 local terms energy: -389.873851 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -77.784 flat angles C4'-P-C4' energy: -87.122 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -110.866 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1210.450417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.450417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.679112 (E_RNA) where: Base-Base interactions energy: -821.174 where: short stacking energy: -358.397 Base-Backbone interact. energy: 1.514 local terms energy: -393.019612 where: bonds (distance) C4'-P energy: -67.100 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -81.108 flat angles P-C4'-P energy: -53.404 tors. eta vs tors. theta energy: -111.526 Dist. restrs. and SS energy: 2.229 (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: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1173.097368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.097368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.475297 (E_RNA) where: Base-Base interactions energy: -793.496 where: short stacking energy: -345.527 Base-Backbone interact. energy: -0.762 local terms energy: -381.216489 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -69.789 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -54.510 tors. eta vs tors. theta energy: -110.444 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1105.833118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.833118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.174820 (E_RNA) where: Base-Base interactions energy: -765.825 where: short stacking energy: -319.171 Base-Backbone interact. energy: 5.052 local terms energy: -346.402247 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -62.836 flat angles C4'-P-C4' energy: -72.691 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -102.380 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1143.021188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.021188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.407208 (E_RNA) where: Base-Base interactions energy: -778.537 where: short stacking energy: -344.329 Base-Backbone interact. energy: -0.794 local terms energy: -366.075664 where: bonds (distance) C4'-P energy: -61.823 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -54.352 tors. eta vs tors. theta energy: -108.351 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1019.045880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.566925 (E_RNA) where: Base-Base interactions energy: -716.390 where: short stacking energy: -302.036 Base-Backbone interact. energy: 2.752 local terms energy: -307.929188 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -87.927 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -945.325216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.194463 (E_RNA) where: Base-Base interactions energy: -653.369 where: short stacking energy: -274.126 Base-Backbone interact. energy: 2.270 local terms energy: -301.095271 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -87.204 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -836.341825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.341825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.075598 (E_RNA) where: Base-Base interactions energy: -576.587 where: short stacking energy: -242.388 Base-Backbone interact. energy: -1.895 local terms energy: -271.593676 where: bonds (distance) C4'-P energy: -66.862 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -57.338 Dist. restrs. and SS energy: 13.734 (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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1280.855088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.855088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.946472 (E_RNA) where: Base-Base interactions energy: -868.145 where: short stacking energy: -398.412 Base-Backbone interact. energy: 0.278 local terms energy: -415.078657 where: bonds (distance) C4'-P energy: -73.123 bonds (distance) P-C4' energy: -88.321 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -57.660 tors. eta vs tors. theta energy: -116.731 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1264.434195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.434195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.093723 (E_RNA) where: Base-Base interactions energy: -842.999 where: short stacking energy: -391.375 Base-Backbone interact. energy: -1.278 local terms energy: -422.816259 where: bonds (distance) C4'-P energy: -67.327 bonds (distance) P-C4' energy: -78.716 flat angles C4'-P-C4' energy: -89.845 flat angles P-C4'-P energy: -60.810 tors. eta vs tors. theta energy: -126.118 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1238.063139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.063139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.074635 (E_RNA) where: Base-Base interactions energy: -856.863 where: short stacking energy: -389.856 Base-Backbone interact. energy: -0.153 local terms energy: -383.058258 where: bonds (distance) C4'-P energy: -66.798 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -81.312 flat angles P-C4'-P energy: -56.497 tors. eta vs tors. theta energy: -113.508 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1213.849838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.849838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.995991 (E_RNA) where: Base-Base interactions energy: -820.317 where: short stacking energy: -368.514 Base-Backbone interact. energy: -0.379 local terms energy: -396.299431 where: bonds (distance) C4'-P energy: -69.840 bonds (distance) P-C4' energy: -81.225 flat angles C4'-P-C4' energy: -79.033 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -114.259 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1168.209837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.209837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.061342 (E_RNA) where: Base-Base interactions energy: -803.379 where: short stacking energy: -376.602 Base-Backbone interact. energy: 1.860 local terms energy: -369.542751 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -87.678 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -110.761 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1170.151036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.151036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.268869 (E_RNA) where: Base-Base interactions energy: -783.319 where: short stacking energy: -345.765 Base-Backbone interact. energy: 1.738 local terms energy: -391.687792 where: bonds (distance) C4'-P energy: -68.033 bonds (distance) P-C4' energy: -74.787 flat angles C4'-P-C4' energy: -79.350 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -108.080 Dist. restrs. and SS energy: 3.118 (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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1053.392732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.392732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.554344 (E_RNA) where: Base-Base interactions energy: -738.537 where: short stacking energy: -310.325 Base-Backbone interact. energy: -0.704 local terms energy: -317.313118 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -60.904 flat angles C4'-P-C4' energy: -74.189 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -84.296 Dist. restrs. and SS energy: 3.162 (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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1010.712625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.712625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.182297 (E_RNA) where: Base-Base interactions energy: -699.008 where: short stacking energy: -302.075 Base-Backbone interact. energy: -1.003 local terms energy: -315.171454 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -67.525 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -86.164 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -962.740012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.740012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.485140 (E_RNA) where: Base-Base interactions energy: -676.729 where: short stacking energy: -285.163 Base-Backbone interact. energy: 3.035 local terms energy: -297.791973 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 8.745 (S_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: 199 Temperature: 1.350000 Total energy: -867.589696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.589696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.943158 (E_RNA) where: Base-Base interactions energy: -601.317 where: short stacking energy: -246.633 Base-Backbone interact. energy: -2.519 local terms energy: -276.107054 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -71.466 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1281.138334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.138334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.302889 (E_RNA) where: Base-Base interactions energy: -864.597 where: short stacking energy: -386.481 Base-Backbone interact. energy: -0.883 local terms energy: -418.822205 where: bonds (distance) C4'-P energy: -74.038 bonds (distance) P-C4' energy: -70.891 flat angles C4'-P-C4' energy: -85.076 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -121.304 Dist. restrs. and SS energy: 3.165 (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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1256.098733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.098733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.516048 (E_RNA) where: Base-Base interactions energy: -854.664 where: short stacking energy: -388.735 Base-Backbone interact. energy: -0.922 local terms energy: -402.930286 where: bonds (distance) C4'-P energy: -70.854 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -92.029 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -116.882 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1224.358189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.358189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.491674 (E_RNA) where: Base-Base interactions energy: -837.282 where: short stacking energy: -375.475 Base-Backbone interact. energy: -1.602 local terms energy: -387.607400 where: bonds (distance) C4'-P energy: -69.270 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -84.206 flat angles P-C4'-P energy: -59.712 tors. eta vs tors. theta energy: -106.298 Dist. restrs. and SS energy: 2.133 (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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1210.357629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.357629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.461350 (E_RNA) where: Base-Base interactions energy: -834.669 where: short stacking energy: -365.486 Base-Backbone interact. energy: -1.055 local terms energy: -375.737558 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -76.741 flat angles P-C4'-P energy: -54.421 tors. eta vs tors. theta energy: -113.144 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1185.445401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.445401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.422537 (E_RNA) where: Base-Base interactions energy: -803.838 where: short stacking energy: -356.568 Base-Backbone interact. energy: -0.520 local terms energy: -383.064175 where: bonds (distance) C4'-P energy: -69.455 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -61.963 tors. eta vs tors. theta energy: -107.408 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1169.620556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.620556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.769233 (E_RNA) where: Base-Base interactions energy: -795.497 where: short stacking energy: -350.936 Base-Backbone interact. energy: -1.433 local terms energy: -375.839793 where: bonds (distance) C4'-P energy: -65.906 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -84.139 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -109.881 Dist. restrs. and SS energy: 3.149 (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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1049.448598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.448598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.884307 (E_RNA) where: Base-Base interactions energy: -701.714 where: short stacking energy: -303.562 Base-Backbone interact. energy: -1.044 local terms energy: -351.126432 where: bonds (distance) C4'-P energy: -72.259 bonds (distance) P-C4' energy: -72.724 flat angles C4'-P-C4' energy: -68.059 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -92.442 Dist. restrs. and SS energy: 4.436 (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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1023.231905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.231905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.288294 (E_RNA) where: Base-Base interactions energy: -713.888 where: short stacking energy: -311.197 Base-Backbone interact. energy: -1.455 local terms energy: -311.945641 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -58.057 flat angles C4'-P-C4' energy: -67.030 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -88.667 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -970.028733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.028733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.033142 (E_RNA) where: Base-Base interactions energy: -669.722 where: short stacking energy: -294.739 Base-Backbone interact. energy: -2.150 local terms energy: -304.160742 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -83.883 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -866.171585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.171585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.467221 (E_RNA) where: Base-Base interactions energy: -599.491 where: short stacking energy: -240.022 Base-Backbone interact. energy: 1.203 local terms energy: -284.178499 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -78.529 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -69.384 Dist. restrs. and SS energy: 16.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1277.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.262006 (E_RNA) where: Base-Base interactions energy: -864.444 where: short stacking energy: -394.137 Base-Backbone interact. energy: -2.300 local terms energy: -412.517747 where: bonds (distance) C4'-P energy: -79.320 bonds (distance) P-C4' energy: -72.470 flat angles C4'-P-C4' energy: -85.887 flat angles P-C4'-P energy: -55.572 tors. eta vs tors. theta energy: -119.269 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1260.060638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.060638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.070253 (E_RNA) where: Base-Base interactions energy: -855.155 where: short stacking energy: -400.997 Base-Backbone interact. energy: 0.929 local terms energy: -407.844493 where: bonds (distance) C4'-P energy: -77.988 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -79.360 flat angles P-C4'-P energy: -61.995 tors. eta vs tors. theta energy: -120.673 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1231.949201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.949201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.284961 (E_RNA) where: Base-Base interactions energy: -844.452 where: short stacking energy: -384.321 Base-Backbone interact. energy: -1.129 local terms energy: -388.704317 where: bonds (distance) C4'-P energy: -66.708 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -84.100 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1194.545493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.545493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.957507 (E_RNA) where: Base-Base interactions energy: -820.154 where: short stacking energy: -369.712 Base-Backbone interact. energy: 2.728 local terms energy: -379.532134 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -107.812 Dist. restrs. and SS energy: 2.412 (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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1185.853917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.853917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.947824 (E_RNA) where: Base-Base interactions energy: -813.827 where: short stacking energy: -348.748 Base-Backbone interact. energy: -0.713 local terms energy: -373.407397 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -73.558 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -110.492 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1154.974501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.974501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.999032 (E_RNA) where: Base-Base interactions energy: -778.698 where: short stacking energy: -336.218 Base-Backbone interact. energy: -0.615 local terms energy: -378.685270 where: bonds (distance) C4'-P energy: -75.088 bonds (distance) P-C4' energy: -68.944 flat angles C4'-P-C4' energy: -78.916 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -94.930 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1027.716783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.716783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.088600 (E_RNA) where: Base-Base interactions energy: -700.492 where: short stacking energy: -317.603 Base-Backbone interact. energy: 0.620 local terms energy: -332.216276 where: bonds (distance) C4'-P energy: -71.613 bonds (distance) P-C4' energy: -67.972 flat angles C4'-P-C4' energy: -73.312 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -82.417 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1049.954887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.954887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.001264 (E_RNA) where: Base-Base interactions energy: -727.590 where: short stacking energy: -310.820 Base-Backbone interact. energy: -1.320 local terms energy: -325.091469 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -76.167 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -91.023 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -989.955187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.955187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.212317 (E_RNA) where: Base-Base interactions energy: -681.603 where: short stacking energy: -285.543 Base-Backbone interact. energy: 0.162 local terms energy: -313.771731 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -67.751 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -81.512 Dist. restrs. and SS energy: 5.257 (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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -861.429394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.429394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.510953 (E_RNA) where: Base-Base interactions energy: -587.900 where: short stacking energy: -237.765 Base-Backbone interact. energy: 3.483 local terms energy: -291.094073 where: bonds (distance) C4'-P energy: -71.024 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -70.197 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -64.362 Dist. restrs. and SS energy: 14.082 (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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1303.780860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.780860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.362050 (E_RNA) where: Base-Base interactions energy: -876.138 where: short stacking energy: -399.469 Base-Backbone interact. energy: -1.249 local terms energy: -427.974333 where: bonds (distance) C4'-P energy: -78.106 bonds (distance) P-C4' energy: -79.898 flat angles C4'-P-C4' energy: -86.855 flat angles P-C4'-P energy: -60.881 tors. eta vs tors. theta energy: -122.234 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1240.065431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.065431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.709442 (E_RNA) where: Base-Base interactions energy: -831.258 where: short stacking energy: -372.497 Base-Backbone interact. energy: -0.441 local terms energy: -411.010849 where: bonds (distance) C4'-P energy: -81.169 bonds (distance) P-C4' energy: -75.114 flat angles C4'-P-C4' energy: -78.142 flat angles P-C4'-P energy: -62.398 tors. eta vs tors. theta energy: -114.188 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1223.783404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.783404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.948193 (E_RNA) where: Base-Base interactions energy: -842.144 where: short stacking energy: -387.915 Base-Backbone interact. energy: -1.023 local terms energy: -382.781078 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -86.419 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -119.947 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1205.849335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.849335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.750918 (E_RNA) where: Base-Base interactions energy: -821.242 where: short stacking energy: -368.009 Base-Backbone interact. energy: 0.234 local terms energy: -386.743181 where: bonds (distance) C4'-P energy: -67.913 bonds (distance) P-C4' energy: -65.988 flat angles C4'-P-C4' energy: -85.017 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -113.265 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1172.478014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.478014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.358767 (E_RNA) where: Base-Base interactions energy: -815.225 where: short stacking energy: -359.598 Base-Backbone interact. energy: -0.697 local terms energy: -360.436685 where: bonds (distance) C4'-P energy: -68.034 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -70.704 flat angles P-C4'-P energy: -54.766 tors. eta vs tors. theta energy: -104.653 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1167.382122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.382122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.504826 (E_RNA) where: Base-Base interactions energy: -816.928 where: short stacking energy: -359.506 Base-Backbone interact. energy: -1.754 local terms energy: -350.822809 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -85.365 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -96.750 Dist. restrs. and SS energy: 2.123 (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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1081.461127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.461127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.329719 (E_RNA) where: Base-Base interactions energy: -756.527 where: short stacking energy: -311.388 Base-Backbone interact. energy: -0.855 local terms energy: -326.948584 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -91.071 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1055.001513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.001513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.323535 (E_RNA) where: Base-Base interactions energy: -728.530 where: short stacking energy: -310.745 Base-Backbone interact. energy: 2.107 local terms energy: -332.899946 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -80.213 flat angles C4'-P-C4' energy: -73.981 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -86.468 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -961.290393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.290393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.749820 (E_RNA) where: Base-Base interactions energy: -647.547 where: short stacking energy: -265.875 Base-Backbone interact. energy: -1.466 local terms energy: -323.735901 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -81.387 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -818.919365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.919365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.167534 (E_RNA) where: Base-Base interactions energy: -579.482 where: short stacking energy: -236.468 Base-Backbone interact. energy: -0.765 local terms energy: -259.920832 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: 21.248 (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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1297.523998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.523998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.285393 (E_RNA) where: Base-Base interactions energy: -887.265 where: short stacking energy: -413.122 Base-Backbone interact. energy: -0.513 local terms energy: -411.506612 where: bonds (distance) C4'-P energy: -68.626 bonds (distance) P-C4' energy: -71.046 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -65.950 tors. eta vs tors. theta energy: -119.539 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1250.784316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.784316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.516957 (E_RNA) where: Base-Base interactions energy: -844.168 where: short stacking energy: -371.085 Base-Backbone interact. energy: -1.929 local terms energy: -408.420688 where: bonds (distance) C4'-P energy: -75.495 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -85.622 flat angles P-C4'-P energy: -58.983 tors. eta vs tors. theta energy: -115.539 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1229.455181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.455181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.639415 (E_RNA) where: Base-Base interactions energy: -847.578 where: short stacking energy: -390.012 Base-Backbone interact. energy: -0.803 local terms energy: -383.258751 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -81.989 flat angles P-C4'-P energy: -60.183 tors. eta vs tors. theta energy: -117.234 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1200.292776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.292776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.752825 (E_RNA) where: Base-Base interactions energy: -824.895 where: short stacking energy: -367.593 Base-Backbone interact. energy: -1.593 local terms energy: -376.265488 where: bonds (distance) C4'-P energy: -71.170 bonds (distance) P-C4' energy: -67.596 flat angles C4'-P-C4' energy: -76.564 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -118.357 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1190.331341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.331341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.910861 (E_RNA) where: Base-Base interactions energy: -824.635 where: short stacking energy: -359.819 Base-Backbone interact. energy: -2.007 local terms energy: -366.267984 where: bonds (distance) C4'-P energy: -60.272 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -107.078 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1162.089442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.089442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.363580 (E_RNA) where: Base-Base interactions energy: -784.941 where: short stacking energy: -344.867 Base-Backbone interact. energy: -0.287 local terms energy: -381.134886 where: bonds (distance) C4'-P energy: -75.466 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -109.178 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1079.666055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.666055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.605339 (E_RNA) where: Base-Base interactions energy: -732.759 where: short stacking energy: -325.964 Base-Backbone interact. energy: -1.372 local terms energy: -349.474485 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -64.748 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -98.625 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1010.940953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.940953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.836146 (E_RNA) where: Base-Base interactions energy: -699.250 where: short stacking energy: -300.666 Base-Backbone interact. energy: -1.602 local terms energy: -312.983440 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -65.674 flat angles C4'-P-C4' energy: -65.799 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -80.897 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -963.306796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.306796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.854978 (E_RNA) where: Base-Base interactions energy: -639.557 where: short stacking energy: -263.772 Base-Backbone interact. energy: 0.554 local terms energy: -339.851808 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -70.926 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -84.191 Dist. restrs. and SS energy: 15.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -842.807568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.807568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.328551 (E_RNA) where: Base-Base interactions energy: -591.939 where: short stacking energy: -254.524 Base-Backbone interact. energy: 1.777 local terms energy: -264.166274 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -62.130 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: 11.521 (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: 204 Temperature: 0.900000 Total energy: -1282.792275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.792275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.038303 (E_RNA) where: Base-Base interactions energy: -867.577 where: short stacking energy: -397.031 Base-Backbone interact. energy: -1.123 local terms energy: -416.338026 where: bonds (distance) C4'-P energy: -70.800 bonds (distance) P-C4' energy: -75.759 flat angles C4'-P-C4' energy: -87.090 flat angles P-C4'-P energy: -59.841 tors. eta vs tors. theta energy: -122.848 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1256.861539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.861539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.248604 (E_RNA) where: Base-Base interactions energy: -858.117 where: short stacking energy: -378.327 Base-Backbone interact. energy: -2.082 local terms energy: -399.050070 where: bonds (distance) C4'-P energy: -65.930 bonds (distance) P-C4' energy: -75.916 flat angles C4'-P-C4' energy: -84.284 flat angles P-C4'-P energy: -57.723 tors. eta vs tors. theta energy: -115.197 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1229.250077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.250077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.680062 (E_RNA) where: Base-Base interactions energy: -823.737 where: short stacking energy: -363.910 Base-Backbone interact. energy: 1.843 local terms energy: -409.785885 where: bonds (distance) C4'-P energy: -74.169 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -84.840 flat angles P-C4'-P energy: -59.229 tors. eta vs tors. theta energy: -123.544 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1207.032350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.032350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.212048 (E_RNA) where: Base-Base interactions energy: -829.357 where: short stacking energy: -382.215 Base-Backbone interact. energy: -0.048 local terms energy: -379.807080 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -88.592 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -117.927 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1164.190554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.190554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.323684 (E_RNA) where: Base-Base interactions energy: -782.291 where: short stacking energy: -350.738 Base-Backbone interact. energy: -1.339 local terms energy: -385.693538 where: bonds (distance) C4'-P energy: -73.903 bonds (distance) P-C4' energy: -79.644 flat angles C4'-P-C4' energy: -77.249 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -100.623 Dist. restrs. and SS energy: 5.133 (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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1174.128146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.128146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.899278 (E_RNA) where: Base-Base interactions energy: -799.290 where: short stacking energy: -354.725 Base-Backbone interact. energy: -2.742 local terms energy: -374.867936 where: bonds (distance) C4'-P energy: -66.648 bonds (distance) P-C4' energy: -66.141 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -53.972 tors. eta vs tors. theta energy: -109.718 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1130.404399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.404399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.457724 (E_RNA) where: Base-Base interactions energy: -762.562 where: short stacking energy: -344.427 Base-Backbone interact. energy: -0.554 local terms energy: -369.342063 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -64.819 flat angles C4'-P-C4' energy: -81.664 flat angles P-C4'-P energy: -53.504 tors. eta vs tors. theta energy: -97.190 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1024.124459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.124459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.142301 (E_RNA) where: Base-Base interactions energy: -700.221 where: short stacking energy: -281.087 Base-Backbone interact. energy: -1.125 local terms energy: -328.795334 where: bonds (distance) C4'-P energy: -66.848 bonds (distance) P-C4' energy: -66.971 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -84.169 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -860.429130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.429130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.890903 (E_RNA) where: Base-Base interactions energy: -593.930 where: short stacking energy: -244.404 Base-Backbone interact. energy: -1.557 local terms energy: -285.404264 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 20.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -914.044255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.044255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.615666 (E_RNA) where: Base-Base interactions energy: -645.716 where: short stacking energy: -262.601 Base-Backbone interact. energy: -0.883 local terms energy: -273.017308 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -52.099 tors. eta vs tors. theta energy: -72.937 Dist. restrs. and SS energy: 5.571 (S_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: 205 Temperature: 0.900000 Total energy: -1286.641056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.641056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.201952 (E_RNA) where: Base-Base interactions energy: -883.004 where: short stacking energy: -398.861 Base-Backbone interact. energy: -1.919 local terms energy: -403.279740 where: bonds (distance) C4'-P energy: -70.942 bonds (distance) P-C4' energy: -68.760 flat angles C4'-P-C4' energy: -76.515 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -119.789 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1256.009425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.009425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.652683 (E_RNA) where: Base-Base interactions energy: -855.061 where: short stacking energy: -381.320 Base-Backbone interact. energy: -0.690 local terms energy: -402.902573 where: bonds (distance) C4'-P energy: -71.569 bonds (distance) P-C4' energy: -72.213 flat angles C4'-P-C4' energy: -86.518 flat angles P-C4'-P energy: -56.300 tors. eta vs tors. theta energy: -116.303 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1223.319061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.319061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.286708 (E_RNA) where: Base-Base interactions energy: -832.597 where: short stacking energy: -371.583 Base-Backbone interact. energy: -1.993 local terms energy: -391.696053 where: bonds (distance) C4'-P energy: -75.384 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -79.596 flat angles P-C4'-P energy: -58.887 tors. eta vs tors. theta energy: -115.739 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1198.135086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.135086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.256756 (E_RNA) where: Base-Base interactions energy: -809.471 where: short stacking energy: -352.356 Base-Backbone interact. energy: -1.180 local terms energy: -389.605399 where: bonds (distance) C4'-P energy: -74.651 bonds (distance) P-C4' energy: -78.703 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -109.054 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1176.139651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.139651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.957424 (E_RNA) where: Base-Base interactions energy: -806.824 where: short stacking energy: -349.999 Base-Backbone interact. energy: -0.820 local terms energy: -372.313422 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -62.218 flat angles C4'-P-C4' energy: -80.932 flat angles P-C4'-P energy: -61.383 tors. eta vs tors. theta energy: -114.708 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1137.565414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.565414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.344338 (E_RNA) where: Base-Base interactions energy: -783.986 where: short stacking energy: -334.498 Base-Backbone interact. energy: -1.243 local terms energy: -355.115361 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -74.302 flat angles C4'-P-C4' energy: -70.045 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -98.573 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1151.353528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.353528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.623621 (E_RNA) where: Base-Base interactions energy: -803.710 where: short stacking energy: -327.942 Base-Backbone interact. energy: -1.118 local terms energy: -349.794927 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -113.438 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1038.251142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.251142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.121125 (E_RNA) where: Base-Base interactions energy: -709.863 where: short stacking energy: -300.156 Base-Backbone interact. energy: -1.836 local terms energy: -329.422576 where: bonds (distance) C4'-P energy: -71.352 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -76.741 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -873.990462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.990462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.031909 (E_RNA) where: Base-Base interactions energy: -593.877 where: short stacking energy: -261.561 Base-Backbone interact. energy: -0.790 local terms energy: -296.364184 where: bonds (distance) C4'-P energy: -69.140 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 17.041 (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: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -896.931829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.931829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.589638 (E_RNA) where: Base-Base interactions energy: -619.701 where: short stacking energy: -239.644 Base-Backbone interact. energy: -1.900 local terms energy: -288.988451 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: 13.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1306.578749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.578749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.650351 (E_RNA) where: Base-Base interactions energy: -888.855 where: short stacking energy: -395.920 Base-Backbone interact. energy: -1.510 local terms energy: -418.285341 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -78.417 flat angles C4'-P-C4' energy: -91.825 flat angles P-C4'-P energy: -62.316 tors. eta vs tors. theta energy: -116.396 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1258.184519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.184519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.246583 (E_RNA) where: Base-Base interactions energy: -849.891 where: short stacking energy: -378.927 Base-Backbone interact. energy: -0.560 local terms energy: -409.795936 where: bonds (distance) C4'-P energy: -77.158 bonds (distance) P-C4' energy: -78.488 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -58.907 tors. eta vs tors. theta energy: -114.447 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1250.406925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.406925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.016856 (E_RNA) where: Base-Base interactions energy: -870.754 where: short stacking energy: -387.855 Base-Backbone interact. energy: -4.099 local terms energy: -377.163821 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -75.610 flat angles P-C4'-P energy: -61.138 tors. eta vs tors. theta energy: -117.028 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1197.352371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.352371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.382214 (E_RNA) where: Base-Base interactions energy: -815.683 where: short stacking energy: -355.763 Base-Backbone interact. energy: -0.114 local terms energy: -384.584535 where: bonds (distance) C4'-P energy: -71.341 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -82.375 flat angles P-C4'-P energy: -63.902 tors. eta vs tors. theta energy: -108.449 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1207.059571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.059571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.386476 (E_RNA) where: Base-Base interactions energy: -826.987 where: short stacking energy: -362.337 Base-Backbone interact. energy: -0.800 local terms energy: -381.599044 where: bonds (distance) C4'-P energy: -76.492 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -87.111 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -105.956 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1172.536131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.536131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.094840 (E_RNA) where: Base-Base interactions energy: -795.708 where: short stacking energy: -352.519 Base-Backbone interact. energy: -1.597 local terms energy: -377.789928 where: bonds (distance) C4'-P energy: -71.750 bonds (distance) P-C4' energy: -70.406 flat angles C4'-P-C4' energy: -72.921 flat angles P-C4'-P energy: -52.672 tors. eta vs tors. theta energy: -110.041 Dist. restrs. and SS energy: 2.559 (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: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1150.242428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.242428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.802306 (E_RNA) where: Base-Base interactions energy: -813.075 where: short stacking energy: -364.221 Base-Backbone interact. energy: -0.442 local terms energy: -340.285615 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -75.320 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -110.298 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -995.141860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.141860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.889502 (E_RNA) where: Base-Base interactions energy: -684.140 where: short stacking energy: -297.816 Base-Backbone interact. energy: -0.136 local terms energy: -313.613532 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -80.342 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -926.626040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.626040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.656185 (E_RNA) where: Base-Base interactions energy: -627.084 where: short stacking energy: -278.645 Base-Backbone interact. energy: 2.215 local terms energy: -309.787210 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -70.306 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -86.488 Dist. restrs. and SS energy: 8.030 (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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -834.442555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.442555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.916808 (E_RNA) where: Base-Base interactions energy: -572.579 where: short stacking energy: -233.135 Base-Backbone interact. energy: -1.408 local terms energy: -283.930129 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -54.742 flat angles C4'-P-C4' energy: -76.059 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: 23.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1280.241925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.241925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.714729 (E_RNA) where: Base-Base interactions energy: -863.063 where: short stacking energy: -403.311 Base-Backbone interact. energy: -1.134 local terms energy: -418.517688 where: bonds (distance) C4'-P energy: -70.752 bonds (distance) P-C4' energy: -79.377 flat angles C4'-P-C4' energy: -90.619 flat angles P-C4'-P energy: -56.897 tors. eta vs tors. theta energy: -120.872 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1261.266782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.266782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.790342 (E_RNA) where: Base-Base interactions energy: -856.952 where: short stacking energy: -388.049 Base-Backbone interact. energy: -0.440 local terms energy: -406.398068 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -87.773 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -122.524 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1232.645171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.645171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.697408 (E_RNA) where: Base-Base interactions energy: -859.674 where: short stacking energy: -382.130 Base-Backbone interact. energy: 0.095 local terms energy: -375.118869 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -82.361 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -112.482 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1193.498760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.498760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.674740 (E_RNA) where: Base-Base interactions energy: -826.474 where: short stacking energy: -360.974 Base-Backbone interact. energy: -1.517 local terms energy: -367.683590 where: bonds (distance) C4'-P energy: -71.721 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -84.066 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -102.048 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1173.809741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.809741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.785771 (E_RNA) where: Base-Base interactions energy: -799.096 where: short stacking energy: -347.091 Base-Backbone interact. energy: -1.061 local terms energy: -376.627874 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -65.250 flat angles C4'-P-C4' energy: -83.740 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -104.964 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1173.085409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.085409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.401886 (E_RNA) where: Base-Base interactions energy: -815.120 where: short stacking energy: -358.689 Base-Backbone interact. energy: -0.670 local terms energy: -360.612589 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -84.150 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -107.262 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1138.314500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.314500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.302754 (E_RNA) where: Base-Base interactions energy: -774.093 where: short stacking energy: -345.282 Base-Backbone interact. energy: -0.103 local terms energy: -366.106543 where: bonds (distance) C4'-P energy: -71.439 bonds (distance) P-C4' energy: -57.041 flat angles C4'-P-C4' energy: -74.517 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -110.264 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -998.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.143615 (E_RNA) where: Base-Base interactions energy: -700.508 where: short stacking energy: -304.085 Base-Backbone interact. energy: -0.882 local terms energy: -301.753148 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -93.638 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -969.044396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.044396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.805741 (E_RNA) where: Base-Base interactions energy: -665.399 where: short stacking energy: -280.428 Base-Backbone interact. energy: -0.669 local terms energy: -310.737669 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -66.249 flat angles C4'-P-C4' energy: -65.925 flat angles P-C4'-P energy: -51.757 tors. eta vs tors. theta energy: -79.279 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -790.565227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.565227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.961991 (E_RNA) where: Base-Base interactions energy: -538.927 where: short stacking energy: -225.906 Base-Backbone interact. energy: -0.928 local terms energy: -265.107872 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 14.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1283.059056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.059056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.232078 (E_RNA) where: Base-Base interactions energy: -861.110 where: short stacking energy: -387.182 Base-Backbone interact. energy: 0.121 local terms energy: -425.242649 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -88.837 flat angles C4'-P-C4' energy: -87.777 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -119.980 Dist. restrs. and SS energy: 3.173 (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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1273.859621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.859621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.887912 (E_RNA) where: Base-Base interactions energy: -860.041 where: short stacking energy: -401.705 Base-Backbone interact. energy: -0.510 local terms energy: -415.337404 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -78.164 flat angles C4'-P-C4' energy: -87.439 flat angles P-C4'-P energy: -60.883 tors. eta vs tors. theta energy: -119.251 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1230.871453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.871453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.983114 (E_RNA) where: Base-Base interactions energy: -821.811 where: short stacking energy: -367.251 Base-Backbone interact. energy: 0.384 local terms energy: -410.555818 where: bonds (distance) C4'-P energy: -72.021 bonds (distance) P-C4' energy: -75.675 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -119.391 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1199.693135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.693135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.443115 (E_RNA) where: Base-Base interactions energy: -822.080 where: short stacking energy: -363.399 Base-Backbone interact. energy: 1.147 local terms energy: -380.510409 where: bonds (distance) C4'-P energy: -74.307 bonds (distance) P-C4' energy: -73.491 flat angles C4'-P-C4' energy: -80.328 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -104.515 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1183.132775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.132775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.246723 (E_RNA) where: Base-Base interactions energy: -822.096 where: short stacking energy: -356.607 Base-Backbone interact. energy: -1.499 local terms energy: -361.651905 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -101.375 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1142.684632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.684632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.432554 (E_RNA) where: Base-Base interactions energy: -771.170 where: short stacking energy: -338.325 Base-Backbone interact. energy: -1.305 local terms energy: -372.958070 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -72.132 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -54.801 tors. eta vs tors. theta energy: -101.139 Dist. restrs. and SS energy: 2.748 (S_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: 208 Temperature: 1.200000 Total energy: -1140.314727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.314727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.426385 (E_RNA) where: Base-Base interactions energy: -789.743 where: short stacking energy: -335.577 Base-Backbone interact. energy: 1.074 local terms energy: -354.757724 where: bonds (distance) C4'-P energy: -68.547 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -79.004 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -101.076 Dist. restrs. and SS energy: 3.112 (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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -993.355301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.355301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.391054 (E_RNA) where: Base-Base interactions energy: -712.230 where: short stacking energy: -301.226 Base-Backbone interact. energy: 2.569 local terms energy: -289.729811 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -74.024 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -83.691 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -940.559460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.559460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.928152 (E_RNA) where: Base-Base interactions energy: -648.077 where: short stacking energy: -271.995 Base-Backbone interact. energy: 0.529 local terms energy: -300.380444 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: 7.369 (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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -805.821896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.821896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.069609 (E_RNA) where: Base-Base interactions energy: -541.805 where: short stacking energy: -227.428 Base-Backbone interact. energy: -0.358 local terms energy: -277.906564 where: bonds (distance) C4'-P energy: -64.291 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1268.926781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.926781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.899013 (E_RNA) where: Base-Base interactions energy: -861.406 where: short stacking energy: -392.608 Base-Backbone interact. energy: 0.136 local terms energy: -409.628963 where: bonds (distance) C4'-P energy: -82.465 bonds (distance) P-C4' energy: -74.500 flat angles C4'-P-C4' energy: -84.892 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -118.502 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1257.126142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.126142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.446818 (E_RNA) where: Base-Base interactions energy: -852.278 where: short stacking energy: -379.311 Base-Backbone interact. energy: -0.420 local terms energy: -406.749476 where: bonds (distance) C4'-P energy: -72.496 bonds (distance) P-C4' energy: -78.508 flat angles C4'-P-C4' energy: -78.150 flat angles P-C4'-P energy: -62.629 tors. eta vs tors. theta energy: -114.966 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1257.445837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.445837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.186084 (E_RNA) where: Base-Base interactions energy: -855.082 where: short stacking energy: -394.243 Base-Backbone interact. energy: -0.407 local terms energy: -403.697148 where: bonds (distance) C4'-P energy: -76.524 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -88.615 flat angles P-C4'-P energy: -58.481 tors. eta vs tors. theta energy: -121.615 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1193.607881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.607881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.263866 (E_RNA) where: Base-Base interactions energy: -824.106 where: short stacking energy: -370.646 Base-Backbone interact. energy: -0.713 local terms energy: -371.444010 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -75.157 flat angles C4'-P-C4' energy: -87.954 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -105.693 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1174.601568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.601568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.143180 (E_RNA) where: Base-Base interactions energy: -812.108 where: short stacking energy: -365.209 Base-Backbone interact. energy: 0.772 local terms energy: -365.806493 where: bonds (distance) C4'-P energy: -64.634 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -109.944 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1148.889761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.889761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.731472 (E_RNA) where: Base-Base interactions energy: -781.595 where: short stacking energy: -348.624 Base-Backbone interact. energy: 2.048 local terms energy: -371.184340 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -83.040 flat angles P-C4'-P energy: -56.259 tors. eta vs tors. theta energy: -105.437 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1114.201252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.201252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.368838 (E_RNA) where: Base-Base interactions energy: -784.997 where: short stacking energy: -340.749 Base-Backbone interact. energy: -0.502 local terms energy: -330.869550 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -79.498 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -112.988 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -984.671924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.671924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.591321 (E_RNA) where: Base-Base interactions energy: -660.383 where: short stacking energy: -285.388 Base-Backbone interact. energy: 1.690 local terms energy: -329.898206 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -84.000 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -966.876958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.876958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.659941 (E_RNA) where: Base-Base interactions energy: -660.394 where: short stacking energy: -287.039 Base-Backbone interact. energy: -3.070 local terms energy: -310.195555 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -63.455 flat angles C4'-P-C4' energy: -76.132 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 6.783 (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: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -832.506298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.506298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.693301 (E_RNA) where: Base-Base interactions energy: -564.877 where: short stacking energy: -233.866 Base-Backbone interact. energy: 2.448 local terms energy: -290.264479 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -68.567 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: 20.187 (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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1266.292716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.292716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.118423 (E_RNA) where: Base-Base interactions energy: -858.181 where: short stacking energy: -383.056 Base-Backbone interact. energy: -1.518 local terms energy: -408.419463 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -72.508 flat angles C4'-P-C4' energy: -87.306 flat angles P-C4'-P energy: -54.184 tors. eta vs tors. theta energy: -121.117 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1262.292993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.292993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.254056 (E_RNA) where: Base-Base interactions energy: -864.224 where: short stacking energy: -384.930 Base-Backbone interact. energy: -2.094 local terms energy: -397.936721 where: bonds (distance) C4'-P energy: -75.485 bonds (distance) P-C4' energy: -64.807 flat angles C4'-P-C4' energy: -81.518 flat angles P-C4'-P energy: -56.751 tors. eta vs tors. theta energy: -119.375 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1236.490937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.490937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.259305 (E_RNA) where: Base-Base interactions energy: -816.555 where: short stacking energy: -363.638 Base-Backbone interact. energy: -2.048 local terms energy: -419.656176 where: bonds (distance) C4'-P energy: -74.712 bonds (distance) P-C4' energy: -73.634 flat angles C4'-P-C4' energy: -90.176 flat angles P-C4'-P energy: -66.981 tors. eta vs tors. theta energy: -114.153 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1202.783582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.783582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.310889 (E_RNA) where: Base-Base interactions energy: -835.553 where: short stacking energy: -363.688 Base-Backbone interact. energy: -0.736 local terms energy: -370.021525 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -51.478 tors. eta vs tors. theta energy: -112.394 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1185.501475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.501475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.930986 (E_RNA) where: Base-Base interactions energy: -810.343 where: short stacking energy: -357.427 Base-Backbone interact. energy: -3.023 local terms energy: -373.565257 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -71.248 flat angles C4'-P-C4' energy: -83.474 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -106.169 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1159.569487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.569487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.922638 (E_RNA) where: Base-Base interactions energy: -780.884 where: short stacking energy: -348.637 Base-Backbone interact. energy: -0.557 local terms energy: -381.481664 where: bonds (distance) C4'-P energy: -69.416 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -81.156 flat angles P-C4'-P energy: -65.989 tors. eta vs tors. theta energy: -105.913 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1126.911213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.911213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.915825 (E_RNA) where: Base-Base interactions energy: -782.596 where: short stacking energy: -342.841 Base-Backbone interact. energy: -0.282 local terms energy: -347.038248 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -61.863 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -106.564 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -986.405279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.405279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.599549 (E_RNA) where: Base-Base interactions energy: -690.385 where: short stacking energy: -302.337 Base-Backbone interact. energy: 2.353 local terms energy: -307.567606 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -70.613 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -843.941794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.941794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.781282 (E_RNA) where: Base-Base interactions energy: -582.428 where: short stacking energy: -240.323 Base-Backbone interact. energy: -0.460 local terms energy: -276.893398 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 15.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -963.925157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.925157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.635859 (E_RNA) where: Base-Base interactions energy: -669.127 where: short stacking energy: -281.174 Base-Backbone interact. energy: -0.295 local terms energy: -302.214469 where: bonds (distance) C4'-P energy: -62.677 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1264.549044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.549044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.628940 (E_RNA) where: Base-Base interactions energy: -865.609 where: short stacking energy: -386.011 Base-Backbone interact. energy: -1.679 local terms energy: -398.341205 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -74.092 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -59.458 tors. eta vs tors. theta energy: -114.884 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1250.683387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.683387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.260011 (E_RNA) where: Base-Base interactions energy: -846.854 where: short stacking energy: -379.296 Base-Backbone interact. energy: 0.034 local terms energy: -405.439786 where: bonds (distance) C4'-P energy: -72.245 bonds (distance) P-C4' energy: -68.964 flat angles C4'-P-C4' energy: -87.698 flat angles P-C4'-P energy: -55.286 tors. eta vs tors. theta energy: -121.247 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1237.579867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.579867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.784691 (E_RNA) where: Base-Base interactions energy: -852.782 where: short stacking energy: -377.286 Base-Backbone interact. energy: -0.643 local terms energy: -387.359903 where: bonds (distance) C4'-P energy: -72.912 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -79.923 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -112.821 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1234.492897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.492897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.988746 (E_RNA) where: Base-Base interactions energy: -844.615 where: short stacking energy: -379.538 Base-Backbone interact. energy: -1.656 local terms energy: -390.717607 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -66.925 flat angles C4'-P-C4' energy: -82.401 flat angles P-C4'-P energy: -58.663 tors. eta vs tors. theta energy: -117.281 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1186.545150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.545150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.326502 (E_RNA) where: Base-Base interactions energy: -817.337 where: short stacking energy: -354.226 Base-Backbone interact. energy: -1.881 local terms energy: -370.108594 where: bonds (distance) C4'-P energy: -66.768 bonds (distance) P-C4' energy: -75.244 flat angles C4'-P-C4' energy: -81.839 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -106.644 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1164.091730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.091730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.096789 (E_RNA) where: Base-Base interactions energy: -806.169 where: short stacking energy: -359.243 Base-Backbone interact. energy: -0.952 local terms energy: -362.975664 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -77.692 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -110.671 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1118.129593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.129593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.650675 (E_RNA) where: Base-Base interactions energy: -774.859 where: short stacking energy: -333.520 Base-Backbone interact. energy: -2.013 local terms energy: -342.778253 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -79.163 flat angles P-C4'-P energy: -50.037 tors. eta vs tors. theta energy: -101.463 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -997.444639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.444639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.687764 (E_RNA) where: Base-Base interactions energy: -694.442 where: short stacking energy: -301.067 Base-Backbone interact. energy: -0.224 local terms energy: -311.021399 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: 8.243 (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: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -853.498936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.498936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.784368 (E_RNA) where: Base-Base interactions energy: -611.738 where: short stacking energy: -250.624 Base-Backbone interact. energy: -1.181 local terms energy: -258.865328 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -61.508 Dist. restrs. and SS energy: 18.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -885.227267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.227267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.253492 (E_RNA) where: Base-Base interactions energy: -632.266 where: short stacking energy: -270.795 Base-Backbone interact. energy: 0.587 local terms energy: -268.574430 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: 15.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1285.255784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.255784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.087830 (E_RNA) where: Base-Base interactions energy: -870.096 where: short stacking energy: -398.106 Base-Backbone interact. energy: -0.836 local terms energy: -417.155673 where: bonds (distance) C4'-P energy: -79.745 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -88.904 flat angles P-C4'-P energy: -55.993 tors. eta vs tors. theta energy: -120.994 Dist. restrs. and SS energy: 2.832 (S_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: 212 Temperature: 0.950000 Total energy: -1276.139827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.139827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.282586 (E_RNA) where: Base-Base interactions energy: -869.660 where: short stacking energy: -379.138 Base-Backbone interact. energy: -0.720 local terms energy: -408.902625 where: bonds (distance) C4'-P energy: -70.681 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -81.569 flat angles P-C4'-P energy: -63.711 tors. eta vs tors. theta energy: -117.858 Dist. restrs. and SS energy: 3.143 (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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1236.712550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.712550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.825352 (E_RNA) where: Base-Base interactions energy: -841.086 where: short stacking energy: -363.100 Base-Backbone interact. energy: -0.950 local terms energy: -397.789452 where: bonds (distance) C4'-P energy: -75.621 bonds (distance) P-C4' energy: -74.611 flat angles C4'-P-C4' energy: -82.547 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -108.303 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1203.191878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.191878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.000198 (E_RNA) where: Base-Base interactions energy: -810.880 where: short stacking energy: -366.231 Base-Backbone interact. energy: -1.053 local terms energy: -394.067125 where: bonds (distance) C4'-P energy: -71.781 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -84.076 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -108.707 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1204.473180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.473180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.592648 (E_RNA) where: Base-Base interactions energy: -815.142 where: short stacking energy: -367.866 Base-Backbone interact. energy: -0.592 local terms energy: -390.858106 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -75.987 flat angles C4'-P-C4' energy: -80.587 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -116.764 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1134.622992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.622992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.362020 (E_RNA) where: Base-Base interactions energy: -764.720 where: short stacking energy: -337.814 Base-Backbone interact. energy: -0.798 local terms energy: -373.844209 where: bonds (distance) C4'-P energy: -67.591 bonds (distance) P-C4' energy: -74.972 flat angles C4'-P-C4' energy: -85.178 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -104.328 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1013.183862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.183862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.678080 (E_RNA) where: Base-Base interactions energy: -698.804 where: short stacking energy: -302.852 Base-Backbone interact. energy: -1.009 local terms energy: -320.865078 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -53.141 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1099.734173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.734173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.384959 (E_RNA) where: Base-Base interactions energy: -784.337 where: short stacking energy: -330.147 Base-Backbone interact. energy: 1.198 local terms energy: -318.245406 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -74.556 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -99.286 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -950.139017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.139017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.652751 (E_RNA) where: Base-Base interactions energy: -662.061 where: short stacking energy: -283.038 Base-Backbone interact. energy: -1.014 local terms energy: -296.577493 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -68.456 flat angles P-C4'-P energy: -51.530 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -813.257311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.257311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.258554 (E_RNA) where: Base-Base interactions energy: -575.218 where: short stacking energy: -220.837 Base-Backbone interact. energy: -1.137 local terms energy: -255.903990 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 19.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1300.197865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.197865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.883915 (E_RNA) where: Base-Base interactions energy: -882.610 where: short stacking energy: -406.305 Base-Backbone interact. energy: -1.558 local terms energy: -418.716144 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -77.928 flat angles C4'-P-C4' energy: -88.622 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -121.255 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1266.609050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.609050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.427344 (E_RNA) where: Base-Base interactions energy: -875.025 where: short stacking energy: -389.218 Base-Backbone interact. energy: -1.011 local terms energy: -393.391100 where: bonds (distance) C4'-P energy: -74.062 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -82.328 flat angles P-C4'-P energy: -55.286 tors. eta vs tors. theta energy: -120.789 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1242.425636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.425636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.585447 (E_RNA) where: Base-Base interactions energy: -830.040 where: short stacking energy: -364.482 Base-Backbone interact. energy: -2.286 local terms energy: -412.259917 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -90.988 flat angles P-C4'-P energy: -63.395 tors. eta vs tors. theta energy: -119.715 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1190.706235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.706235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.467272 (E_RNA) where: Base-Base interactions energy: -786.246 where: short stacking energy: -347.291 Base-Backbone interact. energy: -0.704 local terms energy: -405.517671 where: bonds (distance) C4'-P energy: -77.045 bonds (distance) P-C4' energy: -70.456 flat angles C4'-P-C4' energy: -84.160 flat angles P-C4'-P energy: -65.655 tors. eta vs tors. theta energy: -108.201 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1157.335342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.335342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.740615 (E_RNA) where: Base-Base interactions energy: -796.775 where: short stacking energy: -345.732 Base-Backbone interact. energy: 3.348 local terms energy: -367.314144 where: bonds (distance) C4'-P energy: -61.976 bonds (distance) P-C4' energy: -70.100 flat angles C4'-P-C4' energy: -80.616 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -108.375 Dist. restrs. and SS energy: 3.405 (S_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: 213 Temperature: 1.150000 Total energy: -1159.645376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.645376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.073683 (E_RNA) where: Base-Base interactions energy: -804.659 where: short stacking energy: -339.324 Base-Backbone interact. energy: -0.834 local terms energy: -357.580349 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -72.634 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -102.679 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1038.287355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.287355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.317617 (E_RNA) where: Base-Base interactions energy: -717.261 where: short stacking energy: -317.094 Base-Backbone interact. energy: 2.058 local terms energy: -326.114271 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -64.911 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -90.435 Dist. restrs. and SS energy: 3.030 (S_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: 213 Temperature: 1.250000 Total energy: -1088.080697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.080697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.389914 (E_RNA) where: Base-Base interactions energy: -748.462 where: short stacking energy: -323.155 Base-Backbone interact. energy: -1.046 local terms energy: -342.881603 where: bonds (distance) C4'-P energy: -64.256 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -72.451 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -93.964 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -932.614484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.614484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.589072 (E_RNA) where: Base-Base interactions energy: -658.056 where: short stacking energy: -291.818 Base-Backbone interact. energy: -1.799 local terms energy: -280.733809 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: 7.975 (S_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: 213 Temperature: 1.350000 Total energy: -811.406533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.406533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.570004 (E_RNA) where: Base-Base interactions energy: -559.446 where: short stacking energy: -241.478 Base-Backbone interact. energy: 0.849 local terms energy: -271.972841 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 19.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1279.411708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.411708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.629391 (E_RNA) where: Base-Base interactions energy: -868.267 where: short stacking energy: -386.532 Base-Backbone interact. energy: -0.516 local terms energy: -413.846451 where: bonds (distance) C4'-P energy: -70.448 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -94.109 flat angles P-C4'-P energy: -67.973 tors. eta vs tors. theta energy: -112.092 Dist. restrs. and SS energy: 3.218 (S_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: 214 Temperature: 0.950000 Total energy: -1262.273443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.273443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.439931 (E_RNA) where: Base-Base interactions energy: -844.298 where: short stacking energy: -372.844 Base-Backbone interact. energy: -0.122 local terms energy: -420.020162 where: bonds (distance) C4'-P energy: -74.393 bonds (distance) P-C4' energy: -82.072 flat angles C4'-P-C4' energy: -84.676 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -121.563 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1230.499040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.499040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.919391 (E_RNA) where: Base-Base interactions energy: -818.769 where: short stacking energy: -369.982 Base-Backbone interact. energy: -0.931 local terms energy: -413.219793 where: bonds (distance) C4'-P energy: -71.841 bonds (distance) P-C4' energy: -79.403 flat angles C4'-P-C4' energy: -84.681 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -111.732 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1200.788392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.788392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.045656 (E_RNA) where: Base-Base interactions energy: -819.278 where: short stacking energy: -360.503 Base-Backbone interact. energy: -1.153 local terms energy: -382.614457 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -79.655 flat angles P-C4'-P energy: -56.602 tors. eta vs tors. theta energy: -109.792 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1192.482128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.482128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.824481 (E_RNA) where: Base-Base interactions energy: -793.223 where: short stacking energy: -365.278 Base-Backbone interact. energy: -0.483 local terms energy: -401.117871 where: bonds (distance) C4'-P energy: -81.279 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -83.006 flat angles P-C4'-P energy: -58.267 tors. eta vs tors. theta energy: -110.891 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1126.036904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.036904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.569887 (E_RNA) where: Base-Base interactions energy: -785.852 where: short stacking energy: -336.537 Base-Backbone interact. energy: -0.339 local terms energy: -343.378843 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -78.228 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -102.080 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1052.551240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.551240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.501640 (E_RNA) where: Base-Base interactions energy: -744.427 where: short stacking energy: -310.732 Base-Backbone interact. energy: -0.838 local terms energy: -310.236398 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -79.681 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1111.524128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.524128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.060558 (E_RNA) where: Base-Base interactions energy: -763.012 where: short stacking energy: -325.037 Base-Backbone interact. energy: -0.085 local terms energy: -352.963591 where: bonds (distance) C4'-P energy: -65.515 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -77.590 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -105.838 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -968.843048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.843048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.336493 (E_RNA) where: Base-Base interactions energy: -660.903 where: short stacking energy: -285.531 Base-Backbone interact. energy: -0.450 local terms energy: -314.983421 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -50.064 tors. eta vs tors. theta energy: -78.078 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -864.673304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.673304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.677726 (E_RNA) where: Base-Base interactions energy: -599.794 where: short stacking energy: -251.843 Base-Backbone interact. energy: -1.242 local terms energy: -278.641293 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -67.263 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -63.048 Dist. restrs. and SS energy: 15.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1283.948952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.948952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.484125 (E_RNA) where: Base-Base interactions energy: -873.899 where: short stacking energy: -395.934 Base-Backbone interact. energy: -1.192 local terms energy: -411.392704 where: bonds (distance) C4'-P energy: -74.388 bonds (distance) P-C4' energy: -80.062 flat angles C4'-P-C4' energy: -84.323 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -120.100 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1271.021447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.021447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.887509 (E_RNA) where: Base-Base interactions energy: -862.768 where: short stacking energy: -395.693 Base-Backbone interact. energy: -2.219 local terms energy: -408.900462 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -78.166 flat angles C4'-P-C4' energy: -88.935 flat angles P-C4'-P energy: -64.255 tors. eta vs tors. theta energy: -116.320 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1255.145382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.145382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.903396 (E_RNA) where: Base-Base interactions energy: -857.544 where: short stacking energy: -389.954 Base-Backbone interact. energy: -2.018 local terms energy: -397.341053 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -77.486 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -112.950 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1210.844898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.844898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.759965 (E_RNA) where: Base-Base interactions energy: -836.909 where: short stacking energy: -377.838 Base-Backbone interact. energy: -2.562 local terms energy: -374.288471 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -81.662 flat angles P-C4'-P energy: -60.291 tors. eta vs tors. theta energy: -107.347 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1177.253122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.253122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.542279 (E_RNA) where: Base-Base interactions energy: -799.597 where: short stacking energy: -361.783 Base-Backbone interact. energy: -0.032 local terms energy: -380.913308 where: bonds (distance) C4'-P energy: -66.897 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -74.673 flat angles P-C4'-P energy: -57.536 tors. eta vs tors. theta energy: -112.945 Dist. restrs. and SS energy: 3.289 (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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1106.003550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.003550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.152034 (E_RNA) where: Base-Base interactions energy: -770.933 where: short stacking energy: -311.863 Base-Backbone interact. energy: 3.053 local terms energy: -344.272533 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -73.257 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -90.305 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1042.001917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.001917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.955875 (E_RNA) where: Base-Base interactions energy: -745.290 where: short stacking energy: -317.871 Base-Backbone interact. energy: -0.128 local terms energy: -302.537036 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -67.362 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -80.205 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1115.571428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.571428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.949544 (E_RNA) where: Base-Base interactions energy: -783.165 where: short stacking energy: -338.316 Base-Backbone interact. energy: 0.305 local terms energy: -336.089759 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -72.243 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -100.767 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -978.481879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.481879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.444512 (E_RNA) where: Base-Base interactions energy: -672.088 where: short stacking energy: -279.897 Base-Backbone interact. energy: -0.767 local terms energy: -310.589532 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -80.168 Dist. restrs. and SS energy: 4.963 (S_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: 215 Temperature: 1.350000 Total energy: -852.521549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.521549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.288668 (E_RNA) where: Base-Base interactions energy: -571.700 where: short stacking energy: -236.329 Base-Backbone interact. energy: -0.254 local terms energy: -291.334566 where: bonds (distance) C4'-P energy: -65.580 bonds (distance) P-C4' energy: -63.041 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: 10.767 (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: 216 Temperature: 0.900000 Total energy: -1287.546861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.546861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.464653 (E_RNA) where: Base-Base interactions energy: -875.464 where: short stacking energy: -402.913 Base-Backbone interact. energy: -0.539 local terms energy: -413.461696 where: bonds (distance) C4'-P energy: -77.217 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -88.794 flat angles P-C4'-P energy: -63.171 tors. eta vs tors. theta energy: -114.107 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1266.196058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.196058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.674790 (E_RNA) where: Base-Base interactions energy: -868.747 where: short stacking energy: -397.068 Base-Backbone interact. energy: -0.770 local terms energy: -399.157866 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -75.612 flat angles C4'-P-C4' energy: -86.022 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -116.977 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1257.571269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.571269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.948062 (E_RNA) where: Base-Base interactions energy: -844.582 where: short stacking energy: -377.057 Base-Backbone interact. energy: -1.328 local terms energy: -413.038853 where: bonds (distance) C4'-P energy: -76.724 bonds (distance) P-C4' energy: -71.264 flat angles C4'-P-C4' energy: -88.432 flat angles P-C4'-P energy: -61.315 tors. eta vs tors. theta energy: -115.304 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1197.893876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.893876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.246902 (E_RNA) where: Base-Base interactions energy: -820.066 where: short stacking energy: -360.864 Base-Backbone interact. energy: -1.182 local terms energy: -379.998591 where: bonds (distance) C4'-P energy: -72.131 bonds (distance) P-C4' energy: -67.838 flat angles C4'-P-C4' energy: -80.250 flat angles P-C4'-P energy: -51.746 tors. eta vs tors. theta energy: -108.034 Dist. restrs. and SS energy: 3.353 (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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1178.279154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.279154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.631387 (E_RNA) where: Base-Base interactions energy: -810.846 where: short stacking energy: -358.025 Base-Backbone interact. energy: -2.985 local terms energy: -366.800466 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -75.272 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -101.479 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1114.980773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.980773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.602768 (E_RNA) where: Base-Base interactions energy: -780.882 where: short stacking energy: -344.197 Base-Backbone interact. energy: -1.567 local terms energy: -335.154243 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -75.587 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -100.955 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1132.748805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.748805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.655043 (E_RNA) where: Base-Base interactions energy: -782.618 where: short stacking energy: -353.700 Base-Backbone interact. energy: -0.428 local terms energy: -352.609430 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -108.686 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1048.926048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.926048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.773496 (E_RNA) where: Base-Base interactions energy: -736.660 where: short stacking energy: -304.757 Base-Backbone interact. energy: -0.910 local terms energy: -316.203664 where: bonds (distance) C4'-P energy: -66.953 bonds (distance) P-C4' energy: -61.254 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -82.969 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -964.634945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.634945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.562720 (E_RNA) where: Base-Base interactions energy: -647.742 where: short stacking energy: -290.216 Base-Backbone interact. energy: -0.149 local terms energy: -326.671332 where: bonds (distance) C4'-P energy: -62.647 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -80.152 Dist. restrs. and SS energy: 9.928 (S_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: 216 Temperature: 1.350000 Total energy: -842.649171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.649171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.290826 (E_RNA) where: Base-Base interactions energy: -584.861 where: short stacking energy: -246.947 Base-Backbone interact. energy: -0.537 local terms energy: -265.892458 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: 8.642 (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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1287.637336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.637336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.765945 (E_RNA) where: Base-Base interactions energy: -862.738 where: short stacking energy: -399.960 Base-Backbone interact. energy: -2.660 local terms energy: -424.368333 where: bonds (distance) C4'-P energy: -75.741 bonds (distance) P-C4' energy: -79.971 flat angles C4'-P-C4' energy: -88.119 flat angles P-C4'-P energy: -60.671 tors. eta vs tors. theta energy: -119.866 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1243.179465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.179465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.548109 (E_RNA) where: Base-Base interactions energy: -847.095 where: short stacking energy: -379.180 Base-Backbone interact. energy: -0.449 local terms energy: -397.004091 where: bonds (distance) C4'-P energy: -73.621 bonds (distance) P-C4' energy: -67.638 flat angles C4'-P-C4' energy: -88.534 flat angles P-C4'-P energy: -58.405 tors. eta vs tors. theta energy: -108.807 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1256.291181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.291181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.298293 (E_RNA) where: Base-Base interactions energy: -864.840 where: short stacking energy: -378.981 Base-Backbone interact. energy: -0.452 local terms energy: -394.006502 where: bonds (distance) C4'-P energy: -73.578 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -87.025 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -116.567 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1210.765785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.765785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.336529 (E_RNA) where: Base-Base interactions energy: -823.210 where: short stacking energy: -368.405 Base-Backbone interact. energy: -0.415 local terms energy: -389.711892 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -72.784 flat angles C4'-P-C4' energy: -75.003 flat angles P-C4'-P energy: -58.904 tors. eta vs tors. theta energy: -113.083 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1167.514669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.514669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.779511 (E_RNA) where: Base-Base interactions energy: -806.853 where: short stacking energy: -357.990 Base-Backbone interact. energy: -1.546 local terms energy: -361.380700 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -81.237 flat angles P-C4'-P energy: -54.309 tors. eta vs tors. theta energy: -102.995 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1176.267557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.267557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.675901 (E_RNA) where: Base-Base interactions energy: -808.078 where: short stacking energy: -357.371 Base-Backbone interact. energy: 0.101 local terms energy: -371.699257 where: bonds (distance) C4'-P energy: -68.642 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -72.973 flat angles P-C4'-P energy: -60.830 tors. eta vs tors. theta energy: -105.939 Dist. restrs. and SS energy: 3.408 (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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1140.131701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.131701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.972618 (E_RNA) where: Base-Base interactions energy: -779.332 where: short stacking energy: -347.141 Base-Backbone interact. energy: -0.290 local terms energy: -364.351495 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -109.238 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1047.857783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.857783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.871356 (E_RNA) where: Base-Base interactions energy: -726.261 where: short stacking energy: -292.917 Base-Backbone interact. energy: 3.248 local terms energy: -328.858399 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -68.054 flat angles C4'-P-C4' energy: -71.391 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -81.659 Dist. restrs. and SS energy: 4.014 (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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -942.272752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.272752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.731551 (E_RNA) where: Base-Base interactions energy: -650.477 where: short stacking energy: -270.581 Base-Backbone interact. energy: -3.118 local terms energy: -296.137000 where: bonds (distance) C4'-P energy: -60.911 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -74.990 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -862.003238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.003238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.138709 (E_RNA) where: Base-Base interactions energy: -604.827 where: short stacking energy: -259.169 Base-Backbone interact. energy: -0.353 local terms energy: -265.959045 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 9.135 (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: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1293.524038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.524038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.662054 (E_RNA) where: Base-Base interactions energy: -873.553 where: short stacking energy: -396.439 Base-Backbone interact. energy: -1.281 local terms energy: -420.828395 where: bonds (distance) C4'-P energy: -74.240 bonds (distance) P-C4' energy: -81.531 flat angles C4'-P-C4' energy: -84.601 flat angles P-C4'-P energy: -63.784 tors. eta vs tors. theta energy: -116.673 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1257.817753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.817753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.744306 (E_RNA) where: Base-Base interactions energy: -844.184 where: short stacking energy: -374.503 Base-Backbone interact. energy: -1.737 local terms energy: -413.823970 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -81.853 flat angles C4'-P-C4' energy: -80.758 flat angles P-C4'-P energy: -60.346 tors. eta vs tors. theta energy: -115.324 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1234.864386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.864386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.761877 (E_RNA) where: Base-Base interactions energy: -844.352 where: short stacking energy: -380.211 Base-Backbone interact. energy: -0.496 local terms energy: -391.913942 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -86.174 flat angles P-C4'-P energy: -54.552 tors. eta vs tors. theta energy: -113.396 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1233.062854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.062854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.623469 (E_RNA) where: Base-Base interactions energy: -847.090 where: short stacking energy: -381.482 Base-Backbone interact. energy: -3.065 local terms energy: -384.468516 where: bonds (distance) C4'-P energy: -62.985 bonds (distance) P-C4' energy: -73.356 flat angles C4'-P-C4' energy: -81.218 flat angles P-C4'-P energy: -56.604 tors. eta vs tors. theta energy: -110.306 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1179.160012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.160012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.823641 (E_RNA) where: Base-Base interactions energy: -811.760 where: short stacking energy: -343.452 Base-Backbone interact. energy: -0.543 local terms energy: -370.520924 where: bonds (distance) C4'-P energy: -68.442 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -78.176 flat angles P-C4'-P energy: -59.459 tors. eta vs tors. theta energy: -100.717 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1172.405321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.405321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.086932 (E_RNA) where: Base-Base interactions energy: -793.753 where: short stacking energy: -355.218 Base-Backbone interact. energy: -0.786 local terms energy: -380.547920 where: bonds (distance) C4'-P energy: -66.462 bonds (distance) P-C4' energy: -72.395 flat angles C4'-P-C4' energy: -78.573 flat angles P-C4'-P energy: -60.329 tors. eta vs tors. theta energy: -102.789 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1135.004267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.004267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.442077 (E_RNA) where: Base-Base interactions energy: -787.685 where: short stacking energy: -345.419 Base-Backbone interact. energy: -0.676 local terms energy: -350.080959 where: bonds (distance) C4'-P energy: -63.598 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -58.223 tors. eta vs tors. theta energy: -111.863 Dist. restrs. and SS energy: 3.438 (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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1028.907230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.907230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.247338 (E_RNA) where: Base-Base interactions energy: -717.592 where: short stacking energy: -298.218 Base-Backbone interact. energy: 7.505 local terms energy: -324.160230 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -73.138 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -85.504 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -951.298877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.298877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.555501 (E_RNA) where: Base-Base interactions energy: -671.794 where: short stacking energy: -281.919 Base-Backbone interact. energy: 3.021 local terms energy: -290.782318 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: 8.257 (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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -898.552546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.552546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.021533 (E_RNA) where: Base-Base interactions energy: -605.784 where: short stacking energy: -232.861 Base-Backbone interact. energy: -0.540 local terms energy: -302.697751 where: bonds (distance) C4'-P energy: -70.365 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -72.591 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1299.557829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.557829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.152717 (E_RNA) where: Base-Base interactions energy: -872.329 where: short stacking energy: -396.827 Base-Backbone interact. energy: -0.581 local terms energy: -429.242972 where: bonds (distance) C4'-P energy: -84.451 bonds (distance) P-C4' energy: -75.800 flat angles C4'-P-C4' energy: -87.779 flat angles P-C4'-P energy: -59.407 tors. eta vs tors. theta energy: -121.805 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1245.354719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.354719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.755945 (E_RNA) where: Base-Base interactions energy: -845.828 where: short stacking energy: -378.157 Base-Backbone interact. energy: -0.582 local terms energy: -401.346145 where: bonds (distance) C4'-P energy: -69.235 bonds (distance) P-C4' energy: -71.731 flat angles C4'-P-C4' energy: -82.231 flat angles P-C4'-P energy: -61.786 tors. eta vs tors. theta energy: -116.363 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1220.992514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.992514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.348444 (E_RNA) where: Base-Base interactions energy: -837.487 where: short stacking energy: -368.439 Base-Backbone interact. energy: -0.234 local terms energy: -386.626697 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -76.700 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -113.253 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1201.454090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.454090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.393119 (E_RNA) where: Base-Base interactions energy: -832.340 where: short stacking energy: -361.144 Base-Backbone interact. energy: -0.684 local terms energy: -371.369164 where: bonds (distance) C4'-P energy: -60.229 bonds (distance) P-C4' energy: -66.634 flat angles C4'-P-C4' energy: -83.329 flat angles P-C4'-P energy: -56.495 tors. eta vs tors. theta energy: -104.683 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1208.342774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.342774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.356576 (E_RNA) where: Base-Base interactions energy: -810.895 where: short stacking energy: -357.969 Base-Backbone interact. energy: -0.058 local terms energy: -398.403341 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -72.028 flat angles C4'-P-C4' energy: -79.317 flat angles P-C4'-P energy: -56.973 tors. eta vs tors. theta energy: -120.277 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1150.923713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.923713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.447649 (E_RNA) where: Base-Base interactions energy: -790.518 where: short stacking energy: -335.925 Base-Backbone interact. energy: -0.425 local terms energy: -362.504741 where: bonds (distance) C4'-P energy: -72.102 bonds (distance) P-C4' energy: -69.986 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -98.335 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1120.351671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.351671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.976407 (E_RNA) where: Base-Base interactions energy: -748.041 where: short stacking energy: -331.538 Base-Backbone interact. energy: -0.910 local terms energy: -374.025484 where: bonds (distance) C4'-P energy: -66.775 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -86.591 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -105.676 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1022.679333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.679333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.304512 (E_RNA) where: Base-Base interactions energy: -693.699 where: short stacking energy: -285.367 Base-Backbone interact. energy: 2.994 local terms energy: -336.599404 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -84.870 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -83.580 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -929.591795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.591795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.144967 (E_RNA) where: Base-Base interactions energy: -632.380 where: short stacking energy: -275.196 Base-Backbone interact. energy: -0.620 local terms energy: -311.144492 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -80.179 Dist. restrs. and SS energy: 14.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -871.467883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.467883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.466804 (E_RNA) where: Base-Base interactions energy: -572.699 where: short stacking energy: -237.871 Base-Backbone interact. energy: -1.387 local terms energy: -306.380593 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -82.223 flat angles C4'-P-C4' energy: -66.032 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 8.999 (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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1293.197803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.197803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.144028 (E_RNA) where: Base-Base interactions energy: -870.672 where: short stacking energy: -389.905 Base-Backbone interact. energy: -0.993 local terms energy: -423.479781 where: bonds (distance) C4'-P energy: -80.388 bonds (distance) P-C4' energy: -80.755 flat angles C4'-P-C4' energy: -87.600 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -116.805 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1267.664676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.664676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.912955 (E_RNA) where: Base-Base interactions energy: -859.328 where: short stacking energy: -388.183 Base-Backbone interact. energy: 1.248 local terms energy: -412.832899 where: bonds (distance) C4'-P energy: -81.848 bonds (distance) P-C4' energy: -74.889 flat angles C4'-P-C4' energy: -84.156 flat angles P-C4'-P energy: -59.373 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1243.198619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.198619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.250822 (E_RNA) where: Base-Base interactions energy: -853.874 where: short stacking energy: -384.924 Base-Backbone interact. energy: -1.027 local terms energy: -390.350442 where: bonds (distance) C4'-P energy: -71.207 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -78.634 flat angles P-C4'-P energy: -58.736 tors. eta vs tors. theta energy: -116.439 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1189.880688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.880688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.624355 (E_RNA) where: Base-Base interactions energy: -820.661 where: short stacking energy: -356.143 Base-Backbone interact. energy: -1.401 local terms energy: -370.562975 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -79.336 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -102.022 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1172.320987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.320987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.491747 (E_RNA) where: Base-Base interactions energy: -803.703 where: short stacking energy: -366.935 Base-Backbone interact. energy: -0.775 local terms energy: -371.014190 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -64.808 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -108.854 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1171.514909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.514909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.057960 (E_RNA) where: Base-Base interactions energy: -793.322 where: short stacking energy: -349.709 Base-Backbone interact. energy: -0.364 local terms energy: -380.372373 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -76.696 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -111.936 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1119.945912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.945912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.177013 (E_RNA) where: Base-Base interactions energy: -768.420 where: short stacking energy: -312.454 Base-Backbone interact. energy: -1.433 local terms energy: -352.323823 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -78.815 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -98.067 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1009.721385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.721385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.190734 (E_RNA) where: Base-Base interactions energy: -680.141 where: short stacking energy: -280.726 Base-Backbone interact. energy: 6.203 local terms energy: -338.252737 where: bonds (distance) C4'-P energy: -69.151 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -75.983 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -930.871463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.871463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.049594 (E_RNA) where: Base-Base interactions energy: -631.827 where: short stacking energy: -274.933 Base-Backbone interact. energy: -0.879 local terms energy: -309.343183 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -82.313 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -866.388112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.388112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.734472 (E_RNA) where: Base-Base interactions energy: -614.090 where: short stacking energy: -255.322 Base-Backbone interact. energy: -1.114 local terms energy: -264.530399 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -67.503 Dist. restrs. and SS energy: 13.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1282.299379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.299379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.735458 (E_RNA) where: Base-Base interactions energy: -865.110 where: short stacking energy: -380.148 Base-Backbone interact. energy: 0.876 local terms energy: -419.502269 where: bonds (distance) C4'-P energy: -81.263 bonds (distance) P-C4' energy: -79.141 flat angles C4'-P-C4' energy: -87.357 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -116.520 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1247.453874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.453874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.889629 (E_RNA) where: Base-Base interactions energy: -846.075 where: short stacking energy: -381.688 Base-Backbone interact. energy: 0.043 local terms energy: -402.857110 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -70.737 flat angles C4'-P-C4' energy: -84.092 flat angles P-C4'-P energy: -63.469 tors. eta vs tors. theta energy: -119.448 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1264.195816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.195816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.031034 (E_RNA) where: Base-Base interactions energy: -857.922 where: short stacking energy: -389.203 Base-Backbone interact. energy: -0.893 local terms energy: -407.215862 where: bonds (distance) C4'-P energy: -79.460 bonds (distance) P-C4' energy: -75.599 flat angles C4'-P-C4' energy: -83.405 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -118.880 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1223.261600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.261600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.719372 (E_RNA) where: Base-Base interactions energy: -828.958 where: short stacking energy: -371.057 Base-Backbone interact. energy: -0.766 local terms energy: -395.995674 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -86.584 flat angles P-C4'-P energy: -54.958 tors. eta vs tors. theta energy: -116.543 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1167.197683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.197683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.982809 (E_RNA) where: Base-Base interactions energy: -787.589 where: short stacking energy: -335.020 Base-Backbone interact. energy: -0.899 local terms energy: -382.494931 where: bonds (distance) C4'-P energy: -73.342 bonds (distance) P-C4' energy: -68.989 flat angles C4'-P-C4' energy: -82.349 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -96.465 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1158.050107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.050107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.299635 (E_RNA) where: Base-Base interactions energy: -826.726 where: short stacking energy: -361.595 Base-Backbone interact. energy: -1.114 local terms energy: -332.459747 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -79.186 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -104.656 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1115.208232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.208232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.380325 (E_RNA) where: Base-Base interactions energy: -772.016 where: short stacking energy: -312.016 Base-Backbone interact. energy: -0.660 local terms energy: -344.704680 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -65.667 flat angles C4'-P-C4' energy: -71.089 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -94.482 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1030.282077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.282077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.998075 (E_RNA) where: Base-Base interactions energy: -706.839 where: short stacking energy: -306.097 Base-Backbone interact. energy: -1.322 local terms energy: -327.836329 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -82.640 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -85.135 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -923.749080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.749080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.114800 (E_RNA) where: Base-Base interactions energy: -652.376 where: short stacking energy: -271.834 Base-Backbone interact. energy: -2.097 local terms energy: -280.642190 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -72.309 Dist. restrs. and SS energy: 11.366 (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: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -919.553346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.553346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.394534 (E_RNA) where: Base-Base interactions energy: -637.708 where: short stacking energy: -267.295 Base-Backbone interact. energy: 2.799 local terms energy: -294.485306 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -49.155 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1292.739785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.739785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.266934 (E_RNA) where: Base-Base interactions energy: -870.349 where: short stacking energy: -386.447 Base-Backbone interact. energy: -0.446 local terms energy: -425.471614 where: bonds (distance) C4'-P energy: -80.275 bonds (distance) P-C4' energy: -79.938 flat angles C4'-P-C4' energy: -91.014 flat angles P-C4'-P energy: -65.675 tors. eta vs tors. theta energy: -108.569 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1237.760115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.760115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.823679 (E_RNA) where: Base-Base interactions energy: -831.880 where: short stacking energy: -350.884 Base-Backbone interact. energy: -2.062 local terms energy: -405.881624 where: bonds (distance) C4'-P energy: -69.570 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -84.675 flat angles P-C4'-P energy: -68.873 tors. eta vs tors. theta energy: -106.043 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1213.336832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.336832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.555644 (E_RNA) where: Base-Base interactions energy: -843.512 where: short stacking energy: -372.108 Base-Backbone interact. energy: -0.313 local terms energy: -371.730856 where: bonds (distance) C4'-P energy: -70.830 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -75.379 flat angles P-C4'-P energy: -59.094 tors. eta vs tors. theta energy: -111.760 Dist. restrs. and SS energy: 2.219 (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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1209.955456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.955456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.564892 (E_RNA) where: Base-Base interactions energy: -827.597 where: short stacking energy: -359.814 Base-Backbone interact. energy: -1.180 local terms energy: -383.787876 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -75.366 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -114.636 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1198.115714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.115714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.986049 (E_RNA) where: Base-Base interactions energy: -820.065 where: short stacking energy: -360.577 Base-Backbone interact. energy: -1.553 local terms energy: -378.368672 where: bonds (distance) C4'-P energy: -67.657 bonds (distance) P-C4' energy: -81.872 flat angles C4'-P-C4' energy: -72.521 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -105.531 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1138.309473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.309473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.618142 (E_RNA) where: Base-Base interactions energy: -788.475 where: short stacking energy: -335.650 Base-Backbone interact. energy: -0.777 local terms energy: -351.366807 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -72.558 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -105.266 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1136.967198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.967198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.348281 (E_RNA) where: Base-Base interactions energy: -784.587 where: short stacking energy: -340.752 Base-Backbone interact. energy: -0.290 local terms energy: -354.471598 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -77.446 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -100.832 Dist. restrs. and SS energy: 2.381 (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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1000.740936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.740936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.646447 (E_RNA) where: Base-Base interactions energy: -692.445 where: short stacking energy: -294.709 Base-Backbone interact. energy: -1.618 local terms energy: -314.583959 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -73.069 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -82.902 Dist. restrs. and SS energy: 7.906 (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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -896.807777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.807777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.272248 (E_RNA) where: Base-Base interactions energy: -608.138 where: short stacking energy: -261.692 Base-Backbone interact. energy: -0.894 local terms energy: -303.240144 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -68.424 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: 15.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -896.208980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.208980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.071401 (E_RNA) where: Base-Base interactions energy: -613.991 where: short stacking energy: -244.417 Base-Backbone interact. energy: -0.221 local terms energy: -291.859288 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -64.951 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 9.862 (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: 223 Temperature: 0.900000 Total energy: -1313.860028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.860028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.604000 (E_RNA) where: Base-Base interactions energy: -888.845 where: short stacking energy: -407.940 Base-Backbone interact. energy: -0.754 local terms energy: -427.005073 where: bonds (distance) C4'-P energy: -74.761 bonds (distance) P-C4' energy: -73.328 flat angles C4'-P-C4' energy: -92.589 flat angles P-C4'-P energy: -63.744 tors. eta vs tors. theta energy: -122.583 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1254.417282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.417282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.679524 (E_RNA) where: Base-Base interactions energy: -863.393 where: short stacking energy: -393.592 Base-Backbone interact. energy: -0.195 local terms energy: -393.092094 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -82.783 flat angles P-C4'-P energy: -58.178 tors. eta vs tors. theta energy: -119.217 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1216.149854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.149854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.454236 (E_RNA) where: Base-Base interactions energy: -832.218 where: short stacking energy: -374.584 Base-Backbone interact. energy: -0.884 local terms energy: -385.352665 where: bonds (distance) C4'-P energy: -71.482 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -77.363 flat angles P-C4'-P energy: -56.705 tors. eta vs tors. theta energy: -116.352 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1219.230816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.230816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.670169 (E_RNA) where: Base-Base interactions energy: -828.111 where: short stacking energy: -364.518 Base-Backbone interact. energy: -0.656 local terms energy: -392.902875 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -72.551 flat angles C4'-P-C4' energy: -81.082 flat angles P-C4'-P energy: -59.628 tors. eta vs tors. theta energy: -119.453 Dist. restrs. and SS energy: 2.439 (S_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: -1204.631494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.631494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.735714 (E_RNA) where: Base-Base interactions energy: -832.840 where: short stacking energy: -361.552 Base-Backbone interact. energy: -0.329 local terms energy: -373.566643 where: bonds (distance) C4'-P energy: -66.163 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -72.970 flat angles P-C4'-P energy: -50.768 tors. eta vs tors. theta energy: -114.562 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1144.764439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.764439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.925335 (E_RNA) where: Base-Base interactions energy: -795.636 where: short stacking energy: -345.880 Base-Backbone interact. energy: -0.940 local terms energy: -350.349398 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -63.748 flat angles C4'-P-C4' energy: -70.201 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -109.879 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1104.551333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.551333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.726466 (E_RNA) where: Base-Base interactions energy: -763.852 where: short stacking energy: -317.161 Base-Backbone interact. energy: -0.219 local terms energy: -342.655495 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -71.196 flat angles C4'-P-C4' energy: -76.959 flat angles P-C4'-P energy: -50.961 tors. eta vs tors. theta energy: -89.390 Dist. restrs. and SS energy: 2.175 (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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -974.369039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.369039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.477809 (E_RNA) where: Base-Base interactions energy: -676.931 where: short stacking energy: -294.394 Base-Backbone interact. energy: -1.588 local terms energy: -302.958551 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -972.977131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.977131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.799212 (E_RNA) where: Base-Base interactions energy: -654.893 where: short stacking energy: -285.715 Base-Backbone interact. energy: -3.223 local terms energy: -319.682719 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -79.991 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -846.511169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.511169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.889898 (E_RNA) where: Base-Base interactions energy: -575.504 where: short stacking energy: -232.523 Base-Backbone interact. energy: 0.865 local terms energy: -286.250628 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 14.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1275.836490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.836490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.835166 (E_RNA) where: Base-Base interactions energy: -854.559 where: short stacking energy: -393.592 Base-Backbone interact. energy: -1.974 local terms energy: -422.302633 where: bonds (distance) C4'-P energy: -73.942 bonds (distance) P-C4' energy: -77.279 flat angles C4'-P-C4' energy: -90.991 flat angles P-C4'-P energy: -55.531 tors. eta vs tors. theta energy: -124.561 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1243.937359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.937359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.606701 (E_RNA) where: Base-Base interactions energy: -848.125 where: short stacking energy: -375.108 Base-Backbone interact. energy: -0.314 local terms energy: -398.166863 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -86.820 flat angles P-C4'-P energy: -58.799 tors. eta vs tors. theta energy: -110.861 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1219.383716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.383716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.168652 (E_RNA) where: Base-Base interactions energy: -821.678 where: short stacking energy: -368.833 Base-Backbone interact. energy: -1.271 local terms energy: -398.220145 where: bonds (distance) C4'-P energy: -76.893 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -74.962 flat angles P-C4'-P energy: -60.702 tors. eta vs tors. theta energy: -109.751 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1193.416634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.416634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.789787 (E_RNA) where: Base-Base interactions energy: -816.505 where: short stacking energy: -358.707 Base-Backbone interact. energy: -0.091 local terms energy: -379.193311 where: bonds (distance) C4'-P energy: -72.299 bonds (distance) P-C4' energy: -72.638 flat angles C4'-P-C4' energy: -75.277 flat angles P-C4'-P energy: -47.789 tors. eta vs tors. theta energy: -111.191 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1179.141747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.141747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.921020 (E_RNA) where: Base-Base interactions energy: -803.593 where: short stacking energy: -364.562 Base-Backbone interact. energy: -1.778 local terms energy: -376.550368 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -54.327 tors. eta vs tors. theta energy: -106.461 Dist. restrs. and SS energy: 2.779 (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: 224 Temperature: 1.150000 Total energy: -1180.889486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.889486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.415244 (E_RNA) where: Base-Base interactions energy: -821.474 where: short stacking energy: -370.959 Base-Backbone interact. energy: 0.479 local terms energy: -362.420909 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -75.085 flat angles C4'-P-C4' energy: -77.092 flat angles P-C4'-P energy: -51.900 tors. eta vs tors. theta energy: -100.017 Dist. restrs. and SS energy: 2.526 (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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1112.542590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.542590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.603139 (E_RNA) where: Base-Base interactions energy: -768.999 where: short stacking energy: -311.933 Base-Backbone interact. energy: -1.440 local terms energy: -345.164951 where: bonds (distance) C4'-P energy: -73.501 bonds (distance) P-C4' energy: -61.393 flat angles C4'-P-C4' energy: -79.558 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -85.983 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -942.157348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.157348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.246642 (E_RNA) where: Base-Base interactions energy: -642.425 where: short stacking energy: -268.950 Base-Backbone interact. energy: 0.148 local terms energy: -313.969819 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -75.762 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: 14.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -953.941434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.941434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.754620 (E_RNA) where: Base-Base interactions energy: -657.944 where: short stacking energy: -272.605 Base-Backbone interact. energy: -1.330 local terms energy: -303.481088 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -73.664 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -831.163936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.163936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.378573 (E_RNA) where: Base-Base interactions energy: -573.276 where: short stacking energy: -230.942 Base-Backbone interact. energy: -2.082 local terms energy: -274.020849 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: 18.215 (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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1295.206173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.206173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.906509 (E_RNA) where: Base-Base interactions energy: -875.058 where: short stacking energy: -393.354 Base-Backbone interact. energy: -3.050 local terms energy: -418.798641 where: bonds (distance) C4'-P energy: -71.388 bonds (distance) P-C4' energy: -76.889 flat angles C4'-P-C4' energy: -85.357 flat angles P-C4'-P energy: -68.805 tors. eta vs tors. theta energy: -116.359 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1246.497188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.497188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.720456 (E_RNA) where: Base-Base interactions energy: -851.772 where: short stacking energy: -392.689 Base-Backbone interact. energy: -0.921 local terms energy: -396.027425 where: bonds (distance) C4'-P energy: -66.789 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -81.990 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -119.509 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1210.755560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.755560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.557075 (E_RNA) where: Base-Base interactions energy: -840.669 where: short stacking energy: -373.680 Base-Backbone interact. energy: -0.307 local terms energy: -371.581173 where: bonds (distance) C4'-P energy: -70.417 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -81.259 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -108.014 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1212.870018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.870018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.542482 (E_RNA) where: Base-Base interactions energy: -832.466 where: short stacking energy: -376.525 Base-Backbone interact. energy: -0.400 local terms energy: -383.676583 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -83.363 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -125.751 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1143.667225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.667225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.598477 (E_RNA) where: Base-Base interactions energy: -794.476 where: short stacking energy: -335.628 Base-Backbone interact. energy: -0.294 local terms energy: -351.828731 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -78.922 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -96.776 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1151.507934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.507934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.997417 (E_RNA) where: Base-Base interactions energy: -797.379 where: short stacking energy: -355.140 Base-Backbone interact. energy: -3.243 local terms energy: -352.375353 where: bonds (distance) C4'-P energy: -63.757 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1109.791029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.791029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.767115 (E_RNA) where: Base-Base interactions energy: -774.207 where: short stacking energy: -345.069 Base-Backbone interact. energy: -0.420 local terms energy: -337.140032 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -103.508 Dist. restrs. and SS energy: 1.976 (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: 225 Temperature: 1.250000 Total energy: -962.031462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.031462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.802272 (E_RNA) where: Base-Base interactions energy: -665.838 where: short stacking energy: -279.303 Base-Backbone interact. energy: 0.069 local terms energy: -302.032887 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -76.009 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -81.109 Dist. restrs. and SS energy: 5.771 (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: 225 Temperature: 1.300000 Total energy: -967.330260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.330260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.068135 (E_RNA) where: Base-Base interactions energy: -700.619 where: short stacking energy: -295.550 Base-Backbone interact. energy: -2.125 local terms energy: -268.324747 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: 3.738 (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: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -856.685169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.685169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.798000 (E_RNA) where: Base-Base interactions energy: -579.822 where: short stacking energy: -248.179 Base-Backbone interact. energy: 1.083 local terms energy: -298.059095 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -68.751 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -74.896 Dist. restrs. and SS energy: 20.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1288.520253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.520253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.083314 (E_RNA) where: Base-Base interactions energy: -872.547 where: short stacking energy: -397.210 Base-Backbone interact. energy: -2.637 local terms energy: -414.899832 where: bonds (distance) C4'-P energy: -79.344 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -66.094 tors. eta vs tors. theta energy: -117.251 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1262.355585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.355585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.765043 (E_RNA) where: Base-Base interactions energy: -860.261 where: short stacking energy: -399.064 Base-Backbone interact. energy: -0.864 local terms energy: -403.640506 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -83.509 flat angles C4'-P-C4' energy: -84.332 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -119.739 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1230.019990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.019990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.134771 (E_RNA) where: Base-Base interactions energy: -842.018 where: short stacking energy: -379.519 Base-Backbone interact. energy: 0.184 local terms energy: -392.300159 where: bonds (distance) C4'-P energy: -67.672 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -83.949 flat angles P-C4'-P energy: -51.659 tors. eta vs tors. theta energy: -116.554 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1200.751647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.751647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.840800 (E_RNA) where: Base-Base interactions energy: -821.602 where: short stacking energy: -358.933 Base-Backbone interact. energy: -0.248 local terms energy: -381.991315 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -81.725 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -115.609 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1169.695694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.695694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.432381 (E_RNA) where: Base-Base interactions energy: -784.321 where: short stacking energy: -346.825 Base-Backbone interact. energy: -0.223 local terms energy: -389.888678 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -71.270 flat angles C4'-P-C4' energy: -79.376 flat angles P-C4'-P energy: -64.781 tors. eta vs tors. theta energy: -104.318 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1155.688992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.688992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.537669 (E_RNA) where: Base-Base interactions energy: -796.169 where: short stacking energy: -355.854 Base-Backbone interact. energy: -1.142 local terms energy: -361.226057 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -73.142 flat angles C4'-P-C4' energy: -75.062 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -107.062 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1099.735733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.735733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.389646 (E_RNA) where: Base-Base interactions energy: -773.425 where: short stacking energy: -334.411 Base-Backbone interact. energy: -1.711 local terms energy: -328.253824 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -80.208 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -98.190 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -966.448652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.448652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.532242 (E_RNA) where: Base-Base interactions energy: -671.584 where: short stacking energy: -285.048 Base-Backbone interact. energy: 0.932 local terms energy: -305.881046 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: 10.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -982.777191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.777191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.372930 (E_RNA) where: Base-Base interactions energy: -673.922 where: short stacking energy: -286.279 Base-Backbone interact. energy: -0.800 local terms energy: -317.651436 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -67.177 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -73.930 Dist. restrs. and SS energy: 9.596 (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: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -823.848592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.848592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.221012 (E_RNA) where: Base-Base interactions energy: -574.372 where: short stacking energy: -251.252 Base-Backbone interact. energy: 2.061 local terms energy: -268.909834 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: 17.372 (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: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1283.982300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.982300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.277151 (E_RNA) where: Base-Base interactions energy: -863.984 where: short stacking energy: -388.038 Base-Backbone interact. energy: 0.659 local terms energy: -423.952051 where: bonds (distance) C4'-P energy: -77.437 bonds (distance) P-C4' energy: -78.430 flat angles C4'-P-C4' energy: -87.561 flat angles P-C4'-P energy: -60.395 tors. eta vs tors. theta energy: -120.129 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1253.287532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.287532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.025248 (E_RNA) where: Base-Base interactions energy: -841.590 where: short stacking energy: -373.130 Base-Backbone interact. energy: -0.801 local terms energy: -413.634517 where: bonds (distance) C4'-P energy: -72.479 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -88.039 flat angles P-C4'-P energy: -64.149 tors. eta vs tors. theta energy: -117.788 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1249.332423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.332423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.727072 (E_RNA) where: Base-Base interactions energy: -860.027 where: short stacking energy: -380.142 Base-Backbone interact. energy: -1.335 local terms energy: -390.365810 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -78.160 flat angles C4'-P-C4' energy: -78.481 flat angles P-C4'-P energy: -58.072 tors. eta vs tors. theta energy: -115.575 Dist. restrs. and SS energy: 2.395 (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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1181.331294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.331294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.107017 (E_RNA) where: Base-Base interactions energy: -806.099 where: short stacking energy: -349.600 Base-Backbone interact. energy: -0.916 local terms energy: -377.091213 where: bonds (distance) C4'-P energy: -72.408 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -54.067 tors. eta vs tors. theta energy: -104.734 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1170.674028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.674028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.666348 (E_RNA) where: Base-Base interactions energy: -806.966 where: short stacking energy: -363.835 Base-Backbone interact. energy: 2.127 local terms energy: -368.827680 where: bonds (distance) C4'-P energy: -67.267 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -78.942 flat angles P-C4'-P energy: -60.413 tors. eta vs tors. theta energy: -104.566 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1122.365207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.365207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.912113 (E_RNA) where: Base-Base interactions energy: -762.939 where: short stacking energy: -329.749 Base-Backbone interact. energy: -2.227 local terms energy: -358.746699 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -79.828 flat angles C4'-P-C4' energy: -76.703 flat angles P-C4'-P energy: -49.150 tors. eta vs tors. theta energy: -103.814 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1131.790819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.790819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.524100 (E_RNA) where: Base-Base interactions energy: -810.154 where: short stacking energy: -341.546 Base-Backbone interact. energy: 0.340 local terms energy: -324.710769 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -101.690 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1004.631571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.631571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.275314 (E_RNA) where: Base-Base interactions energy: -675.579 where: short stacking energy: -266.090 Base-Backbone interact. energy: -0.197 local terms energy: -332.499118 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -72.588 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -948.820900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.820900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.445117 (E_RNA) where: Base-Base interactions energy: -662.710 where: short stacking energy: -283.320 Base-Backbone interact. energy: 1.332 local terms energy: -294.067053 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -804.756504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.756504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.950326 (E_RNA) where: Base-Base interactions energy: -569.028 where: short stacking energy: -226.069 Base-Backbone interact. energy: 5.511 local terms energy: -259.433912 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 18.194 (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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1290.625756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.625756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.794775 (E_RNA) where: Base-Base interactions energy: -860.453 where: short stacking energy: -397.203 Base-Backbone interact. energy: -1.048 local terms energy: -431.294297 where: bonds (distance) C4'-P energy: -78.142 bonds (distance) P-C4' energy: -77.374 flat angles C4'-P-C4' energy: -85.497 flat angles P-C4'-P energy: -64.169 tors. eta vs tors. theta energy: -126.112 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1266.028811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.028811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.360250 (E_RNA) where: Base-Base interactions energy: -860.061 where: short stacking energy: -373.269 Base-Backbone interact. energy: -1.940 local terms energy: -406.359246 where: bonds (distance) C4'-P energy: -72.516 bonds (distance) P-C4' energy: -67.499 flat angles C4'-P-C4' energy: -89.114 flat angles P-C4'-P energy: -59.282 tors. eta vs tors. theta energy: -117.948 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1229.689962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.689962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.108492 (E_RNA) where: Base-Base interactions energy: -850.139 where: short stacking energy: -386.311 Base-Backbone interact. energy: -1.216 local terms energy: -380.753845 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -66.277 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -115.746 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1193.087383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.087383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.654764 (E_RNA) where: Base-Base interactions energy: -803.072 where: short stacking energy: -352.422 Base-Backbone interact. energy: 0.996 local terms energy: -393.578754 where: bonds (distance) C4'-P energy: -72.116 bonds (distance) P-C4' energy: -75.270 flat angles C4'-P-C4' energy: -89.473 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -106.771 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1171.003098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.003098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.491478 (E_RNA) where: Base-Base interactions energy: -799.608 where: short stacking energy: -354.112 Base-Backbone interact. energy: -0.673 local terms energy: -374.210675 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -65.923 flat angles C4'-P-C4' energy: -82.531 flat angles P-C4'-P energy: -53.664 tors. eta vs tors. theta energy: -111.148 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1171.274724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.274724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.061080 (E_RNA) where: Base-Base interactions energy: -783.497 where: short stacking energy: -352.685 Base-Backbone interact. energy: -0.861 local terms energy: -389.703559 where: bonds (distance) C4'-P energy: -84.388 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -85.133 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -106.704 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1125.032290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.032290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.509750 (E_RNA) where: Base-Base interactions energy: -774.549 where: short stacking energy: -333.322 Base-Backbone interact. energy: 1.977 local terms energy: -354.937931 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -72.650 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -93.740 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -950.486555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.486555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.120381 (E_RNA) where: Base-Base interactions energy: -655.636 where: short stacking energy: -268.771 Base-Backbone interact. energy: -2.225 local terms energy: -302.259931 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -72.756 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -71.948 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -924.772873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.772873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.631108 (E_RNA) where: Base-Base interactions energy: -645.451 where: short stacking energy: -288.085 Base-Backbone interact. energy: -1.605 local terms energy: -288.575473 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -74.093 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: 10.858 (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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -802.643760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.643760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.499551 (E_RNA) where: Base-Base interactions energy: -530.910 where: short stacking energy: -221.475 Base-Backbone interact. energy: -1.240 local terms energy: -283.350263 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 12.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1295.701731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.701731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.131450 (E_RNA) where: Base-Base interactions energy: -883.476 where: short stacking energy: -402.488 Base-Backbone interact. energy: -1.768 local terms energy: -415.887389 where: bonds (distance) C4'-P energy: -72.313 bonds (distance) P-C4' energy: -71.770 flat angles C4'-P-C4' energy: -91.305 flat angles P-C4'-P energy: -56.459 tors. eta vs tors. theta energy: -124.041 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1249.559405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.559405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.895631 (E_RNA) where: Base-Base interactions energy: -832.884 where: short stacking energy: -369.785 Base-Backbone interact. energy: -0.631 local terms energy: -418.380390 where: bonds (distance) C4'-P energy: -74.238 bonds (distance) P-C4' energy: -82.613 flat angles C4'-P-C4' energy: -85.026 flat angles P-C4'-P energy: -59.559 tors. eta vs tors. theta energy: -116.944 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1245.447946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.447946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.330648 (E_RNA) where: Base-Base interactions energy: -852.646 where: short stacking energy: -377.822 Base-Backbone interact. energy: -1.453 local terms energy: -393.232307 where: bonds (distance) C4'-P energy: -66.661 bonds (distance) P-C4' energy: -72.698 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -56.943 tors. eta vs tors. theta energy: -111.123 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1173.518535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.518535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.040142 (E_RNA) where: Base-Base interactions energy: -800.734 where: short stacking energy: -376.572 Base-Backbone interact. energy: 0.577 local terms energy: -376.883768 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -78.506 flat angles P-C4'-P energy: -57.119 tors. eta vs tors. theta energy: -111.470 Dist. restrs. and SS energy: 3.522 (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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1190.090401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.090401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.620781 (E_RNA) where: Base-Base interactions energy: -819.676 where: short stacking energy: -352.306 Base-Backbone interact. energy: -2.158 local terms energy: -370.786572 where: bonds (distance) C4'-P energy: -63.919 bonds (distance) P-C4' energy: -67.775 flat angles C4'-P-C4' energy: -82.880 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -109.754 Dist. restrs. and SS energy: 2.530 (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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1161.830563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.830563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.488225 (E_RNA) where: Base-Base interactions energy: -788.004 where: short stacking energy: -341.012 Base-Backbone interact. energy: -1.095 local terms energy: -374.389515 where: bonds (distance) C4'-P energy: -66.675 bonds (distance) P-C4' energy: -76.746 flat angles C4'-P-C4' energy: -68.707 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -110.444 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1131.400035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.400035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.874869 (E_RNA) where: Base-Base interactions energy: -783.826 where: short stacking energy: -339.039 Base-Backbone interact. energy: -0.293 local terms energy: -349.756690 where: bonds (distance) C4'-P energy: -68.298 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -106.015 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1033.949740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.949740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.651923 (E_RNA) where: Base-Base interactions energy: -723.034 where: short stacking energy: -288.462 Base-Backbone interact. energy: -1.227 local terms energy: -313.391140 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -74.656 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -933.730437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.730437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.061813 (E_RNA) where: Base-Base interactions energy: -666.713 where: short stacking energy: -285.764 Base-Backbone interact. energy: 0.537 local terms energy: -274.885097 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -79.558 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -73.810 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -808.457460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.457460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.763397 (E_RNA) where: Base-Base interactions energy: -557.101 where: short stacking energy: -248.732 Base-Backbone interact. energy: -1.192 local terms energy: -267.470260 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -76.699 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 17.306 (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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1282.608123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.608123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.430475 (E_RNA) where: Base-Base interactions energy: -878.698 where: short stacking energy: -409.168 Base-Backbone interact. energy: -1.351 local terms energy: -406.381743 where: bonds (distance) C4'-P energy: -74.640 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -81.108 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -124.275 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1246.651534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.651534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.882380 (E_RNA) where: Base-Base interactions energy: -851.382 where: short stacking energy: -367.919 Base-Backbone interact. energy: 0.143 local terms energy: -397.643044 where: bonds (distance) C4'-P energy: -70.370 bonds (distance) P-C4' energy: -76.047 flat angles C4'-P-C4' energy: -88.255 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -111.078 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1241.816284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.816284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.431649 (E_RNA) where: Base-Base interactions energy: -831.426 where: short stacking energy: -379.938 Base-Backbone interact. energy: 0.418 local terms energy: -413.423723 where: bonds (distance) C4'-P energy: -78.443 bonds (distance) P-C4' energy: -72.525 flat angles C4'-P-C4' energy: -83.671 flat angles P-C4'-P energy: -58.887 tors. eta vs tors. theta energy: -119.898 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1222.593432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.593432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.243460 (E_RNA) where: Base-Base interactions energy: -834.692 where: short stacking energy: -369.966 Base-Backbone interact. energy: -1.750 local terms energy: -388.800948 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -69.282 flat angles C4'-P-C4' energy: -85.669 flat angles P-C4'-P energy: -57.796 tors. eta vs tors. theta energy: -113.868 Dist. restrs. and SS energy: 2.650 (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: 230 Temperature: 1.100000 Total energy: -1176.294580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.294580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.692772 (E_RNA) where: Base-Base interactions energy: -803.130 where: short stacking energy: -354.997 Base-Backbone interact. energy: -0.180 local terms energy: -375.383493 where: bonds (distance) C4'-P energy: -67.230 bonds (distance) P-C4' energy: -72.523 flat angles C4'-P-C4' energy: -77.961 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1145.282062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.282062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.226604 (E_RNA) where: Base-Base interactions energy: -781.836 where: short stacking energy: -345.078 Base-Backbone interact. energy: -0.773 local terms energy: -364.617005 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -77.473 flat angles P-C4'-P energy: -62.095 tors. eta vs tors. theta energy: -107.086 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1132.055782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.055782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.788032 (E_RNA) where: Base-Base interactions energy: -797.949 where: short stacking energy: -359.097 Base-Backbone interact. energy: -0.771 local terms energy: -335.068697 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -80.997 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -100.670 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1026.710356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.710356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.568964 (E_RNA) where: Base-Base interactions energy: -722.066 where: short stacking energy: -323.439 Base-Backbone interact. energy: -2.823 local terms energy: -308.679589 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -83.603 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -892.211663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.211663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.621829 (E_RNA) where: Base-Base interactions energy: -613.463 where: short stacking energy: -261.601 Base-Backbone interact. energy: -1.876 local terms energy: -289.282306 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -67.193 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 12.410 (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: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -820.058401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.058401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.379897 (E_RNA) where: Base-Base interactions energy: -554.007 where: short stacking energy: -218.237 Base-Backbone interact. energy: 0.021 local terms energy: -282.393149 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -69.728 flat angles C4'-P-C4' energy: -64.267 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 16.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1289.728823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.728823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.603927 (E_RNA) where: Base-Base interactions energy: -863.046 where: short stacking energy: -390.827 Base-Backbone interact. energy: -1.434 local terms energy: -427.123998 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -78.293 flat angles C4'-P-C4' energy: -90.318 flat angles P-C4'-P energy: -65.917 tors. eta vs tors. theta energy: -118.049 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1269.202836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.202836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.099619 (E_RNA) where: Base-Base interactions energy: -855.326 where: short stacking energy: -384.139 Base-Backbone interact. energy: -0.343 local terms energy: -416.430428 where: bonds (distance) C4'-P energy: -77.227 bonds (distance) P-C4' energy: -77.724 flat angles C4'-P-C4' energy: -85.969 flat angles P-C4'-P energy: -58.926 tors. eta vs tors. theta energy: -116.585 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1231.548598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.548598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.813316 (E_RNA) where: Base-Base interactions energy: -839.654 where: short stacking energy: -370.276 Base-Backbone interact. energy: -0.560 local terms energy: -392.599152 where: bonds (distance) C4'-P energy: -71.132 bonds (distance) P-C4' energy: -72.430 flat angles C4'-P-C4' energy: -76.454 flat angles P-C4'-P energy: -61.955 tors. eta vs tors. theta energy: -110.629 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1201.457537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.457537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.481580 (E_RNA) where: Base-Base interactions energy: -817.753 where: short stacking energy: -372.665 Base-Backbone interact. energy: -0.735 local terms energy: -384.994047 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -76.680 flat angles C4'-P-C4' energy: -80.677 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -115.925 Dist. restrs. and SS energy: 2.024 (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: 231 Temperature: 1.100000 Total energy: -1196.134081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.134081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.426015 (E_RNA) where: Base-Base interactions energy: -798.543 where: short stacking energy: -342.754 Base-Backbone interact. energy: -0.231 local terms energy: -399.652704 where: bonds (distance) C4'-P energy: -64.746 bonds (distance) P-C4' energy: -74.380 flat angles C4'-P-C4' energy: -89.271 flat angles P-C4'-P energy: -61.663 tors. eta vs tors. theta energy: -109.593 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1141.369753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.369753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.276084 (E_RNA) where: Base-Base interactions energy: -781.261 where: short stacking energy: -328.106 Base-Backbone interact. energy: 0.572 local terms energy: -362.587194 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -64.523 flat angles C4'-P-C4' energy: -80.626 flat angles P-C4'-P energy: -51.150 tors. eta vs tors. theta energy: -106.767 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1118.005263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.005263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.508423 (E_RNA) where: Base-Base interactions energy: -760.560 where: short stacking energy: -333.410 Base-Backbone interact. energy: -0.773 local terms energy: -359.174616 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -78.744 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -107.577 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1049.666765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.666765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.438308 (E_RNA) where: Base-Base interactions energy: -752.991 where: short stacking energy: -314.317 Base-Backbone interact. energy: 2.660 local terms energy: -307.107061 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -94.594 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -926.419935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.419935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.969204 (E_RNA) where: Base-Base interactions energy: -647.432 where: short stacking energy: -268.675 Base-Backbone interact. energy: -2.789 local terms energy: -284.748535 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -70.764 Dist. restrs. and SS energy: 8.549 (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: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -841.699935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.699935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.159879 (E_RNA) where: Base-Base interactions energy: -572.489 where: short stacking energy: -249.211 Base-Backbone interact. energy: -1.031 local terms energy: -279.639381 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -73.782 Dist. restrs. and SS energy: 11.460 (S_DIST_RNA) chem. 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: -1277.134652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.134652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.439816 (E_RNA) where: Base-Base interactions energy: -867.946 where: short stacking energy: -377.540 Base-Backbone interact. energy: -0.211 local terms energy: -411.283059 where: bonds (distance) C4'-P energy: -74.281 bonds (distance) P-C4' energy: -71.332 flat angles C4'-P-C4' energy: -90.127 flat angles P-C4'-P energy: -58.354 tors. eta vs tors. theta energy: -117.188 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1256.580845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.580845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.141304 (E_RNA) where: Base-Base interactions energy: -841.331 where: short stacking energy: -377.730 Base-Backbone interact. energy: 1.086 local terms energy: -418.895616 where: bonds (distance) C4'-P energy: -76.286 bonds (distance) P-C4' energy: -74.875 flat angles C4'-P-C4' energy: -87.321 flat angles P-C4'-P energy: -63.028 tors. eta vs tors. theta energy: -117.385 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1245.013172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.013172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.812246 (E_RNA) where: Base-Base interactions energy: -843.775 where: short stacking energy: -396.359 Base-Backbone interact. energy: -0.944 local terms energy: -403.092767 where: bonds (distance) C4'-P energy: -75.492 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -85.650 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -116.415 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1189.711613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.711613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.808598 (E_RNA) where: Base-Base interactions energy: -814.820 where: short stacking energy: -364.912 Base-Backbone interact. energy: 4.925 local terms energy: -382.913595 where: bonds (distance) C4'-P energy: -71.565 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -77.464 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -107.309 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1183.247051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.247051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.630970 (E_RNA) where: Base-Base interactions energy: -821.117 where: short stacking energy: -367.608 Base-Backbone interact. energy: -1.267 local terms energy: -363.246972 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -71.529 flat angles C4'-P-C4' energy: -78.431 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -112.102 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1182.574569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.647213 (E_RNA) where: Base-Base interactions energy: -790.688 where: short stacking energy: -350.227 Base-Backbone interact. energy: -0.867 local terms energy: -394.092617 where: bonds (distance) C4'-P energy: -74.304 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -85.259 flat angles P-C4'-P energy: -54.486 tors. eta vs tors. theta energy: -115.216 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1116.205028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.205028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.141080 (E_RNA) where: Base-Base interactions energy: -787.441 where: short stacking energy: -350.596 Base-Backbone interact. energy: -0.805 local terms energy: -331.894949 where: bonds (distance) C4'-P energy: -63.732 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -78.038 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -97.781 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1068.207370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.207370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.123055 (E_RNA) where: Base-Base interactions energy: -730.686 where: short stacking energy: -313.547 Base-Backbone interact. energy: -2.589 local terms energy: -338.848092 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -74.540 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -89.555 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -857.142680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.142680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.858690 (E_RNA) where: Base-Base interactions energy: -590.670 where: short stacking energy: -250.499 Base-Backbone interact. energy: -1.038 local terms energy: -279.150175 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -71.601 Dist. restrs. and SS energy: 13.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -874.695032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.695032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.592030 (E_RNA) where: Base-Base interactions energy: -585.932 where: short stacking energy: -237.392 Base-Backbone interact. energy: -0.482 local terms energy: -298.177693 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -66.453 flat angles C4'-P-C4' energy: -65.107 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -68.304 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1279.002680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.002680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.971447 (E_RNA) where: Base-Base interactions energy: -876.159 where: short stacking energy: -389.153 Base-Backbone interact. energy: -0.563 local terms energy: -404.248683 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -80.949 flat angles C4'-P-C4' energy: -77.851 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -116.141 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1260.000410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.000410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.094895 (E_RNA) where: Base-Base interactions energy: -852.360 where: short stacking energy: -392.903 Base-Backbone interact. energy: -1.532 local terms energy: -407.203035 where: bonds (distance) C4'-P energy: -67.672 bonds (distance) P-C4' energy: -74.929 flat angles C4'-P-C4' energy: -88.995 flat angles P-C4'-P energy: -61.843 tors. eta vs tors. theta energy: -113.764 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1214.970191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.970191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.017632 (E_RNA) where: Base-Base interactions energy: -825.126 where: short stacking energy: -365.149 Base-Backbone interact. energy: -0.646 local terms energy: -391.245895 where: bonds (distance) C4'-P energy: -69.719 bonds (distance) P-C4' energy: -73.535 flat angles C4'-P-C4' energy: -86.433 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -110.846 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1232.038452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.038452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.822647 (E_RNA) where: Base-Base interactions energy: -839.939 where: short stacking energy: -370.670 Base-Backbone interact. energy: -1.739 local terms energy: -393.144665 where: bonds (distance) C4'-P energy: -71.879 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -60.252 tors. eta vs tors. theta energy: -116.777 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1183.385195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.385195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.610549 (E_RNA) where: Base-Base interactions energy: -812.771 where: short stacking energy: -362.138 Base-Backbone interact. energy: -1.155 local terms energy: -373.684738 where: bonds (distance) C4'-P energy: -65.923 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -112.571 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1154.632496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.632496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.977607 (E_RNA) where: Base-Base interactions energy: -792.312 where: short stacking energy: -342.773 Base-Backbone interact. energy: -0.648 local terms energy: -365.017685 where: bonds (distance) C4'-P energy: -67.720 bonds (distance) P-C4' energy: -61.712 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -57.816 tors. eta vs tors. theta energy: -101.006 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1128.623625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.623625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.607881 (E_RNA) where: Base-Base interactions energy: -766.134 where: short stacking energy: -331.630 Base-Backbone interact. energy: -1.481 local terms energy: -363.992911 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -66.221 flat angles C4'-P-C4' energy: -87.287 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -97.954 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1046.598027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.598027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.017144 (E_RNA) where: Base-Base interactions energy: -736.436 where: short stacking energy: -315.707 Base-Backbone interact. energy: 0.587 local terms energy: -314.167790 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -74.972 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -94.576 Dist. restrs. and SS energy: 3.419 (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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -865.446468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.446468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.549463 (E_RNA) where: Base-Base interactions energy: -582.072 where: short stacking energy: -228.053 Base-Backbone interact. energy: 6.930 local terms energy: -303.407254 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -59.791 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: 13.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -868.218902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.218902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.757591 (E_RNA) where: Base-Base interactions energy: -600.558 where: short stacking energy: -255.954 Base-Backbone interact. energy: 3.129 local terms energy: -283.328006 where: bonds (distance) C4'-P energy: -63.910 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: 12.539 (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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1284.214963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.214963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.082086 (E_RNA) where: Base-Base interactions energy: -874.262 where: short stacking energy: -400.101 Base-Backbone interact. energy: -1.019 local terms energy: -411.801407 where: bonds (distance) C4'-P energy: -72.300 bonds (distance) P-C4' energy: -83.963 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -120.974 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1268.736595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.736595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.353782 (E_RNA) where: Base-Base interactions energy: -854.658 where: short stacking energy: -378.225 Base-Backbone interact. energy: 1.084 local terms energy: -417.779700 where: bonds (distance) C4'-P energy: -72.000 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -92.064 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -111.251 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1218.688101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.688101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.534418 (E_RNA) where: Base-Base interactions energy: -825.563 where: short stacking energy: -375.698 Base-Backbone interact. energy: -1.379 local terms energy: -394.592775 where: bonds (distance) C4'-P energy: -69.678 bonds (distance) P-C4' energy: -74.764 flat angles C4'-P-C4' energy: -81.294 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -108.164 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1210.912076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.912076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.924213 (E_RNA) where: Base-Base interactions energy: -816.990 where: short stacking energy: -372.791 Base-Backbone interact. energy: -2.312 local terms energy: -394.622895 where: bonds (distance) C4'-P energy: -69.734 bonds (distance) P-C4' energy: -70.689 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -60.277 tors. eta vs tors. theta energy: -110.459 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1160.893860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.893860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.422050 (E_RNA) where: Base-Base interactions energy: -791.644 where: short stacking energy: -345.862 Base-Backbone interact. energy: -0.210 local terms energy: -371.568037 where: bonds (distance) C4'-P energy: -64.084 bonds (distance) P-C4' energy: -72.004 flat angles C4'-P-C4' energy: -73.254 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -111.956 Dist. restrs. and SS energy: 2.528 (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: 234 Temperature: 1.150000 Total energy: -1160.549531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.549531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.933771 (E_RNA) where: Base-Base interactions energy: -816.541 where: short stacking energy: -351.302 Base-Backbone interact. energy: -0.444 local terms energy: -345.948197 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -80.683 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -97.549 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1110.962811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.962811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.841364 (E_RNA) where: Base-Base interactions energy: -784.450 where: short stacking energy: -338.627 Base-Backbone interact. energy: 0.517 local terms energy: -331.908277 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -75.941 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -103.836 Dist. restrs. and SS energy: 4.879 (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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1052.304005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.304005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.679682 (E_RNA) where: Base-Base interactions energy: -747.269 where: short stacking energy: -308.057 Base-Backbone interact. energy: 0.910 local terms energy: -307.321182 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -82.739 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -882.598694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.598694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.142311 (E_RNA) where: Base-Base interactions energy: -614.778 where: short stacking energy: -248.735 Base-Backbone interact. energy: -2.361 local terms energy: -273.003250 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -73.729 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -887.411901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.411901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.561109 (E_RNA) where: Base-Base interactions energy: -609.009 where: short stacking energy: -260.003 Base-Backbone interact. energy: 7.261 local terms energy: -293.813558 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1275.186208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.186208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.740542 (E_RNA) where: Base-Base interactions energy: -868.755 where: short stacking energy: -397.811 Base-Backbone interact. energy: 0.123 local terms energy: -412.108537 where: bonds (distance) C4'-P energy: -81.738 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -82.884 flat angles P-C4'-P energy: -55.696 tors. eta vs tors. theta energy: -122.774 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1251.355503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.355503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.239371 (E_RNA) where: Base-Base interactions energy: -854.218 where: short stacking energy: -364.463 Base-Backbone interact. energy: 1.630 local terms energy: -401.651486 where: bonds (distance) C4'-P energy: -79.214 bonds (distance) P-C4' energy: -76.184 flat angles C4'-P-C4' energy: -80.728 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -113.256 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1230.127338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.127338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.282519 (E_RNA) where: Base-Base interactions energy: -841.763 where: short stacking energy: -377.039 Base-Backbone interact. energy: -0.988 local terms energy: -389.531136 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -74.908 flat angles C4'-P-C4' energy: -80.574 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -115.002 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1227.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.018528 (E_RNA) where: Base-Base interactions energy: -854.352 where: short stacking energy: -377.396 Base-Backbone interact. energy: 0.130 local terms energy: -375.796913 where: bonds (distance) C4'-P energy: -67.104 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -82.309 flat angles P-C4'-P energy: -59.144 tors. eta vs tors. theta energy: -108.392 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1201.862354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.862354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.098042 (E_RNA) where: Base-Base interactions energy: -824.771 where: short stacking energy: -359.737 Base-Backbone interact. energy: -0.107 local terms energy: -381.219374 where: bonds (distance) C4'-P energy: -72.767 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -53.057 tors. eta vs tors. theta energy: -103.070 Dist. restrs. and SS energy: 4.236 (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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1188.593215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.593215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.236092 (E_RNA) where: Base-Base interactions energy: -792.956 where: short stacking energy: -347.324 Base-Backbone interact. energy: 0.204 local terms energy: -398.483582 where: bonds (distance) C4'-P energy: -73.614 bonds (distance) P-C4' energy: -76.997 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -59.692 tors. eta vs tors. theta energy: -106.491 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1123.696262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.696262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.784913 (E_RNA) where: Base-Base interactions energy: -763.400 where: short stacking energy: -326.551 Base-Backbone interact. energy: 0.090 local terms energy: -364.474993 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -59.978 tors. eta vs tors. theta energy: -103.375 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1013.584609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.584609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.731442 (E_RNA) where: Base-Base interactions energy: -710.150 where: short stacking energy: -295.153 Base-Backbone interact. energy: 0.790 local terms energy: -313.372164 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -80.536 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -80.777 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -864.472594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.472594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.299812 (E_RNA) where: Base-Base interactions energy: -585.783 where: short stacking energy: -252.350 Base-Backbone interact. energy: -1.902 local terms energy: -288.614284 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -71.551 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 11.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -863.584076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.584076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.506226 (E_RNA) where: Base-Base interactions energy: -588.998 where: short stacking energy: -238.509 Base-Backbone interact. energy: 0.845 local terms energy: -289.354085 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -75.077 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 13.922 (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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1292.348008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.348008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.066270 (E_RNA) where: Base-Base interactions energy: -877.538 where: short stacking energy: -398.229 Base-Backbone interact. energy: -0.596 local terms energy: -415.932019 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -87.524 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -126.138 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1274.246254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.246254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.996307 (E_RNA) where: Base-Base interactions energy: -870.600 where: short stacking energy: -393.410 Base-Backbone interact. energy: -0.069 local terms energy: -405.327322 where: bonds (distance) C4'-P energy: -72.477 bonds (distance) P-C4' energy: -69.009 flat angles C4'-P-C4' energy: -92.917 flat angles P-C4'-P energy: -53.244 tors. eta vs tors. theta energy: -117.681 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1225.922026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.922026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.280009 (E_RNA) where: Base-Base interactions energy: -817.181 where: short stacking energy: -366.755 Base-Backbone interact. energy: -0.872 local terms energy: -410.226515 where: bonds (distance) C4'-P energy: -78.805 bonds (distance) P-C4' energy: -76.976 flat angles C4'-P-C4' energy: -78.601 flat angles P-C4'-P energy: -59.643 tors. eta vs tors. theta energy: -116.202 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1203.973722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.973722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.777087 (E_RNA) where: Base-Base interactions energy: -816.233 where: short stacking energy: -359.607 Base-Backbone interact. energy: -0.569 local terms energy: -390.974155 where: bonds (distance) C4'-P energy: -71.157 bonds (distance) P-C4' energy: -72.039 flat angles C4'-P-C4' energy: -82.945 flat angles P-C4'-P energy: -56.952 tors. eta vs tors. theta energy: -107.881 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1212.556375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.556375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.150727 (E_RNA) where: Base-Base interactions energy: -833.469 where: short stacking energy: -362.073 Base-Backbone interact. energy: 0.258 local terms energy: -380.939397 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -81.128 flat angles P-C4'-P energy: -54.990 tors. eta vs tors. theta energy: -115.840 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1163.497450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.497450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.809512 (E_RNA) where: Base-Base interactions energy: -805.723 where: short stacking energy: -347.356 Base-Backbone interact. energy: -0.188 local terms energy: -359.898158 where: bonds (distance) C4'-P energy: -71.984 bonds (distance) P-C4' energy: -71.586 flat angles C4'-P-C4' energy: -71.119 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -100.917 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1126.664693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.664693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.942506 (E_RNA) where: Base-Base interactions energy: -786.182 where: short stacking energy: -330.398 Base-Backbone interact. energy: -2.636 local terms energy: -340.124505 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -99.051 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1015.592722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.670232 (E_RNA) where: Base-Base interactions energy: -703.494 where: short stacking energy: -300.166 Base-Backbone interact. energy: -0.699 local terms energy: -315.477271 where: bonds (distance) C4'-P energy: -69.805 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -72.153 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -79.735 Dist. restrs. and SS energy: 4.078 (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: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -925.039890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.039890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.337913 (E_RNA) where: Base-Base interactions energy: -623.263 where: short stacking energy: -272.476 Base-Backbone interact. energy: 0.939 local terms energy: -315.013303 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -51.150 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: 12.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -859.508244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.508244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.806433 (E_RNA) where: Base-Base interactions energy: -600.112 where: short stacking energy: -267.411 Base-Backbone interact. energy: 1.781 local terms energy: -275.476013 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -63.646 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: 14.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1281.918009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.918009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.262410 (E_RNA) where: Base-Base interactions energy: -874.812 where: short stacking energy: -399.729 Base-Backbone interact. energy: -0.947 local terms energy: -409.503326 where: bonds (distance) C4'-P energy: -73.501 bonds (distance) P-C4' energy: -70.456 flat angles C4'-P-C4' energy: -85.759 flat angles P-C4'-P energy: -59.198 tors. eta vs tors. theta energy: -120.590 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1258.281947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.281947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.527429 (E_RNA) where: Base-Base interactions energy: -855.445 where: short stacking energy: -386.437 Base-Backbone interact. energy: 1.021 local terms energy: -406.102924 where: bonds (distance) C4'-P energy: -74.540 bonds (distance) P-C4' energy: -77.946 flat angles C4'-P-C4' energy: -82.174 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -118.314 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1238.050413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.050413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.541741 (E_RNA) where: Base-Base interactions energy: -853.534 where: short stacking energy: -365.107 Base-Backbone interact. energy: -1.225 local terms energy: -385.782720 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -75.368 flat angles C4'-P-C4' energy: -82.859 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -107.820 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1213.825108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.825108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.114893 (E_RNA) where: Base-Base interactions energy: -830.821 where: short stacking energy: -354.625 Base-Backbone interact. energy: -2.259 local terms energy: -383.035736 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -79.305 flat angles C4'-P-C4' energy: -79.120 flat angles P-C4'-P energy: -58.039 tors. eta vs tors. theta energy: -105.264 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1178.408173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.408173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.079243 (E_RNA) where: Base-Base interactions energy: -809.400 where: short stacking energy: -364.559 Base-Backbone interact. energy: -0.697 local terms energy: -370.981580 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -80.991 flat angles P-C4'-P energy: -57.276 tors. eta vs tors. theta energy: -106.298 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1154.486017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.486017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.555370 (E_RNA) where: Base-Base interactions energy: -809.118 where: short stacking energy: -336.132 Base-Backbone interact. energy: -0.352 local terms energy: -347.084920 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -65.683 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -104.234 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1155.096112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.096112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.784611 (E_RNA) where: Base-Base interactions energy: -780.109 where: short stacking energy: -329.420 Base-Backbone interact. energy: -0.624 local terms energy: -377.051826 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -75.045 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -102.131 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1037.329613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.329613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.582977 (E_RNA) where: Base-Base interactions energy: -709.820 where: short stacking energy: -287.815 Base-Backbone interact. energy: -0.848 local terms energy: -332.915349 where: bonds (distance) C4'-P energy: -66.339 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -88.719 Dist. restrs. and SS energy: 6.253 (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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -912.410596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.410596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.190589 (E_RNA) where: Base-Base interactions energy: -607.509 where: short stacking energy: -245.374 Base-Backbone interact. energy: -3.045 local terms energy: -307.636488 where: bonds (distance) C4'-P energy: -65.773 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -70.132 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -857.724561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.724561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.251728 (E_RNA) where: Base-Base interactions energy: -593.730 where: short stacking energy: -244.944 Base-Backbone interact. energy: -0.503 local terms energy: -279.018159 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: 15.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1295.131287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.131287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.368320 (E_RNA) where: Base-Base interactions energy: -890.946 where: short stacking energy: -399.381 Base-Backbone interact. energy: -2.186 local terms energy: -405.236362 where: bonds (distance) C4'-P energy: -68.685 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -88.380 flat angles P-C4'-P energy: -59.864 tors. eta vs tors. theta energy: -127.258 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1269.346119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.346119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.565899 (E_RNA) where: Base-Base interactions energy: -866.173 where: short stacking energy: -391.875 Base-Backbone interact. energy: -0.652 local terms energy: -404.741191 where: bonds (distance) C4'-P energy: -71.066 bonds (distance) P-C4' energy: -78.608 flat angles C4'-P-C4' energy: -85.523 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -119.672 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1247.184133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.184133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.047116 (E_RNA) where: Base-Base interactions energy: -862.742 where: short stacking energy: -375.479 Base-Backbone interact. energy: -1.306 local terms energy: -386.998557 where: bonds (distance) C4'-P energy: -70.267 bonds (distance) P-C4' energy: -74.192 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -59.519 tors. eta vs tors. theta energy: -107.967 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1225.318635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.318635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.736717 (E_RNA) where: Base-Base interactions energy: -852.165 where: short stacking energy: -355.845 Base-Backbone interact. energy: -2.711 local terms energy: -372.861114 where: bonds (distance) C4'-P energy: -69.441 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -79.919 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -108.370 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1166.803337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.803337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.358121 (E_RNA) where: Base-Base interactions energy: -795.893 where: short stacking energy: -370.016 Base-Backbone interact. energy: -0.173 local terms energy: -375.291283 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -73.279 flat angles C4'-P-C4' energy: -82.607 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -108.402 Dist. restrs. and SS energy: 4.555 (S_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: 238 Temperature: 1.150000 Total energy: -1151.506542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.506542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.879419 (E_RNA) where: Base-Base interactions energy: -787.174 where: short stacking energy: -323.743 Base-Backbone interact. energy: -0.353 local terms energy: -366.352051 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -75.519 flat angles C4'-P-C4' energy: -81.697 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -105.878 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1124.194125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.194125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.139376 (E_RNA) where: Base-Base interactions energy: -767.070 where: short stacking energy: -337.123 Base-Backbone interact. energy: -0.405 local terms energy: -358.664183 where: bonds (distance) C4'-P energy: -62.144 bonds (distance) P-C4' energy: -72.752 flat angles C4'-P-C4' energy: -71.573 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -104.608 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1039.691133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.691133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.287871 (E_RNA) where: Base-Base interactions energy: -711.177 where: short stacking energy: -289.164 Base-Backbone interact. energy: -1.486 local terms energy: -330.624457 where: bonds (distance) C4'-P energy: -69.342 bonds (distance) P-C4' energy: -74.223 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 3.597 (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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -914.813539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.813539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.565137 (E_RNA) where: Base-Base interactions energy: -633.394 where: short stacking energy: -275.485 Base-Backbone interact. energy: 0.011 local terms energy: -293.181738 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: 11.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -867.070523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.070523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.091021 (E_RNA) where: Base-Base interactions energy: -603.161 where: short stacking energy: -224.792 Base-Backbone interact. energy: 1.593 local terms energy: -274.523148 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -69.370 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: 9.020 (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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1269.993704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.993704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.607986 (E_RNA) where: Base-Base interactions energy: -865.488 where: short stacking energy: -380.266 Base-Backbone interact. energy: -0.778 local terms energy: -406.341838 where: bonds (distance) C4'-P energy: -67.642 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -84.049 flat angles P-C4'-P energy: -65.503 tors. eta vs tors. theta energy: -115.557 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1259.372350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.372350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.866745 (E_RNA) where: Base-Base interactions energy: -852.633 where: short stacking energy: -376.359 Base-Backbone interact. energy: -0.581 local terms energy: -409.652975 where: bonds (distance) C4'-P energy: -78.071 bonds (distance) P-C4' energy: -70.968 flat angles C4'-P-C4' energy: -83.046 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: -115.645 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1226.628257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.628257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.353957 (E_RNA) where: Base-Base interactions energy: -832.697 where: short stacking energy: -375.702 Base-Backbone interact. energy: -1.260 local terms energy: -395.396689 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -85.044 flat angles P-C4'-P energy: -58.499 tors. eta vs tors. theta energy: -113.991 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1210.366143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.366143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.512264 (E_RNA) where: Base-Base interactions energy: -835.238 where: short stacking energy: -384.348 Base-Backbone interact. energy: -0.624 local terms energy: -376.650453 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -82.380 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -49.652 tors. eta vs tors. theta energy: -113.932 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1166.355838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.355838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.541025 (E_RNA) where: Base-Base interactions energy: -807.817 where: short stacking energy: -351.918 Base-Backbone interact. energy: -0.728 local terms energy: -360.995903 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -76.670 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -101.702 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1136.346696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.346696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.526295 (E_RNA) where: Base-Base interactions energy: -779.802 where: short stacking energy: -350.277 Base-Backbone interact. energy: -0.782 local terms energy: -358.942715 where: bonds (distance) C4'-P energy: -66.347 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -101.942 Dist. restrs. and SS energy: 3.180 (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: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1128.293881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.293881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.488981 (E_RNA) where: Base-Base interactions energy: -776.873 where: short stacking energy: -339.700 Base-Backbone interact. energy: -1.934 local terms energy: -350.682628 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -67.900 flat angles C4'-P-C4' energy: -85.073 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -101.251 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1055.850612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.850612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.298679 (E_RNA) where: Base-Base interactions energy: -752.573 where: short stacking energy: -324.784 Base-Backbone interact. energy: 2.489 local terms energy: -316.214440 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -65.886 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -91.801 Dist. restrs. and SS energy: 10.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -950.705393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.705393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.892130 (E_RNA) where: Base-Base interactions energy: -694.931 where: short stacking energy: -287.231 Base-Backbone interact. energy: 1.519 local terms energy: -265.480072 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -42.720 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -834.574368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.574368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.859704 (E_RNA) where: Base-Base interactions energy: -591.144 where: short stacking energy: -237.843 Base-Backbone interact. energy: 5.920 local terms energy: -266.635625 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 17.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1281.552148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.552148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.682491 (E_RNA) where: Base-Base interactions energy: -863.986 where: short stacking energy: -389.944 Base-Backbone interact. energy: -1.178 local terms energy: -418.518582 where: bonds (distance) C4'-P energy: -74.291 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -87.216 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -117.973 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1256.197224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.197224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.839611 (E_RNA) where: Base-Base interactions energy: -853.767 where: short stacking energy: -379.182 Base-Backbone interact. energy: -0.349 local terms energy: -403.724029 where: bonds (distance) C4'-P energy: -80.585 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -81.345 flat angles P-C4'-P energy: -61.278 tors. eta vs tors. theta energy: -122.922 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1234.400388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.400388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.437905 (E_RNA) where: Base-Base interactions energy: -846.662 where: short stacking energy: -372.472 Base-Backbone interact. energy: 2.176 local terms energy: -392.952044 where: bonds (distance) C4'-P energy: -72.757 bonds (distance) P-C4' energy: -75.632 flat angles C4'-P-C4' energy: -81.345 flat angles P-C4'-P energy: -59.647 tors. eta vs tors. theta energy: -103.571 Dist. restrs. and SS energy: 3.038 (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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1218.541638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.541638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.200132 (E_RNA) where: Base-Base interactions energy: -836.616 where: short stacking energy: -375.731 Base-Backbone interact. energy: -1.634 local terms energy: -382.950231 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -73.478 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -106.688 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1194.034806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.034806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.511645 (E_RNA) where: Base-Base interactions energy: -816.415 where: short stacking energy: -350.008 Base-Backbone interact. energy: -1.153 local terms energy: -380.943869 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -78.265 flat angles C4'-P-C4' energy: -72.054 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -110.093 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1147.248431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.248431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.474275 (E_RNA) where: Base-Base interactions energy: -796.235 where: short stacking energy: -347.002 Base-Backbone interact. energy: -1.140 local terms energy: -352.098883 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -70.637 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -107.683 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1086.102757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.102757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.942489 (E_RNA) where: Base-Base interactions energy: -746.851 where: short stacking energy: -313.003 Base-Backbone interact. energy: -1.989 local terms energy: -341.102393 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -72.620 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -91.452 Dist. restrs. and SS energy: 3.840 (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: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1129.129192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.129192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.042242 (E_RNA) where: Base-Base interactions energy: -761.040 where: short stacking energy: -333.108 Base-Backbone interact. energy: -0.790 local terms energy: -370.212400 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -84.348 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -96.562 Dist. restrs. and SS energy: 2.913 (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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -958.909685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.909685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.466553 (E_RNA) where: Base-Base interactions energy: -660.117 where: short stacking energy: -257.903 Base-Backbone interact. energy: -1.466 local terms energy: -304.883728 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -72.806 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -71.486 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -843.727300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.727300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.024827 (E_RNA) where: Base-Base interactions energy: -586.034 where: short stacking energy: -239.243 Base-Backbone interact. energy: -2.613 local terms energy: -273.378234 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -67.485 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 18.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1267.338863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.338863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.386159 (E_RNA) where: Base-Base interactions energy: -856.186 where: short stacking energy: -389.567 Base-Backbone interact. energy: -0.381 local terms energy: -413.818919 where: bonds (distance) C4'-P energy: -75.082 bonds (distance) P-C4' energy: -80.620 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -119.406 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1251.228998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.228998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.728318 (E_RNA) where: Base-Base interactions energy: -848.140 where: short stacking energy: -371.974 Base-Backbone interact. energy: 1.279 local terms energy: -406.867504 where: bonds (distance) C4'-P energy: -73.092 bonds (distance) P-C4' energy: -66.021 flat angles C4'-P-C4' energy: -85.975 flat angles P-C4'-P energy: -56.994 tors. eta vs tors. theta energy: -124.786 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1253.793275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.793275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.828334 (E_RNA) where: Base-Base interactions energy: -844.664 where: short stacking energy: -377.945 Base-Backbone interact. energy: -0.591 local terms energy: -410.573417 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -72.479 flat angles C4'-P-C4' energy: -92.285 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -117.846 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1212.812043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.812043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.794376 (E_RNA) where: Base-Base interactions energy: -810.549 where: short stacking energy: -361.631 Base-Backbone interact. energy: -0.161 local terms energy: -405.084750 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -82.673 flat angles P-C4'-P energy: -64.871 tors. eta vs tors. theta energy: -110.734 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1179.889350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.889350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.264520 (E_RNA) where: Base-Base interactions energy: -810.872 where: short stacking energy: -369.101 Base-Backbone interact. energy: -1.600 local terms energy: -369.793266 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -79.716 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -112.349 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1163.527018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.527018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.484962 (E_RNA) where: Base-Base interactions energy: -811.855 where: short stacking energy: -353.871 Base-Backbone interact. energy: 0.374 local terms energy: -355.003892 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -73.985 flat angles P-C4'-P energy: -53.230 tors. eta vs tors. theta energy: -108.466 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1072.023989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.023989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.121132 (E_RNA) where: Base-Base interactions energy: -744.733 where: short stacking energy: -320.501 Base-Backbone interact. energy: -1.345 local terms energy: -330.043039 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -54.660 tors. eta vs tors. theta energy: -88.612 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1091.978431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.978431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.946865 (E_RNA) where: Base-Base interactions energy: -758.496 where: short stacking energy: -306.394 Base-Backbone interact. energy: -0.776 local terms energy: -337.675209 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -72.548 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -100.129 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -908.455027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.455027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.619775 (E_RNA) where: Base-Base interactions energy: -621.756 where: short stacking energy: -271.877 Base-Backbone interact. energy: -1.374 local terms energy: -295.489952 where: bonds (distance) C4'-P energy: -59.647 bonds (distance) P-C4' energy: -67.262 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 10.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -903.405009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.405009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.206231 (E_RNA) where: Base-Base interactions energy: -591.357 where: short stacking energy: -260.051 Base-Backbone interact. energy: -1.844 local terms energy: -321.004790 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -71.516 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -82.750 Dist. restrs. and SS energy: 10.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1272.104498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.104498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.518425 (E_RNA) where: Base-Base interactions energy: -870.084 where: short stacking energy: -382.481 Base-Backbone interact. energy: -0.255 local terms energy: -404.178910 where: bonds (distance) C4'-P energy: -78.210 bonds (distance) P-C4' energy: -74.104 flat angles C4'-P-C4' energy: -84.003 flat angles P-C4'-P energy: -55.801 tors. eta vs tors. theta energy: -112.060 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1262.298396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.298396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.538416 (E_RNA) where: Base-Base interactions energy: -847.893 where: short stacking energy: -376.724 Base-Backbone interact. energy: -0.979 local terms energy: -415.666570 where: bonds (distance) C4'-P energy: -74.041 bonds (distance) P-C4' energy: -76.195 flat angles C4'-P-C4' energy: -84.806 flat angles P-C4'-P energy: -62.495 tors. eta vs tors. theta energy: -118.128 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1221.182773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.182773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.707652 (E_RNA) where: Base-Base interactions energy: -830.945 where: short stacking energy: -369.035 Base-Backbone interact. energy: -1.604 local terms energy: -391.158929 where: bonds (distance) C4'-P energy: -69.290 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -89.581 flat angles P-C4'-P energy: -58.019 tors. eta vs tors. theta energy: -109.046 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1197.439160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.439160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.582503 (E_RNA) where: Base-Base interactions energy: -817.679 where: short stacking energy: -356.185 Base-Backbone interact. energy: 0.068 local terms energy: -381.971695 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -83.436 flat angles P-C4'-P energy: -60.516 tors. eta vs tors. theta energy: -106.474 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1189.798401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.798401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.828386 (E_RNA) where: Base-Base interactions energy: -805.787 where: short stacking energy: -372.178 Base-Backbone interact. energy: 0.404 local terms energy: -386.445563 where: bonds (distance) C4'-P energy: -68.442 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -85.766 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -110.521 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1142.177224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.177224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.310953 (E_RNA) where: Base-Base interactions energy: -774.934 where: short stacking energy: -349.462 Base-Backbone interact. energy: -0.636 local terms energy: -368.741122 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -64.222 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -55.068 tors. eta vs tors. theta energy: -106.333 Dist. restrs. and SS energy: 2.134 (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: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1173.927137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.927137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.087698 (E_RNA) where: Base-Base interactions energy: -793.419 where: short stacking energy: -331.882 Base-Backbone interact. energy: -1.606 local terms energy: -382.062538 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -79.396 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -54.735 tors. eta vs tors. theta energy: -104.252 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1035.579333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.579333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.503219 (E_RNA) where: Base-Base interactions energy: -708.231 where: short stacking energy: -310.929 Base-Backbone interact. energy: -0.645 local terms energy: -330.626599 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -76.409 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -84.877 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -914.301427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.301427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.061307 (E_RNA) where: Base-Base interactions energy: -614.471 where: short stacking energy: -248.318 Base-Backbone interact. energy: -2.073 local terms energy: -311.516952 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -73.687 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -68.777 Dist. restrs. and SS energy: 13.760 (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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -875.376836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.376836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.196706 (E_RNA) where: Base-Base interactions energy: -590.593 where: short stacking energy: -233.242 Base-Backbone interact. energy: -0.238 local terms energy: -291.366192 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -71.567 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1272.494696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.494696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.110452 (E_RNA) where: Base-Base interactions energy: -862.608 where: short stacking energy: -386.704 Base-Backbone interact. energy: -1.259 local terms energy: -410.243242 where: bonds (distance) C4'-P energy: -75.340 bonds (distance) P-C4' energy: -72.702 flat angles C4'-P-C4' energy: -88.241 flat angles P-C4'-P energy: -59.923 tors. eta vs tors. theta energy: -114.037 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1258.926380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.926380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.317603 (E_RNA) where: Base-Base interactions energy: -849.484 where: short stacking energy: -392.035 Base-Backbone interact. energy: -1.464 local terms energy: -412.369764 where: bonds (distance) C4'-P energy: -82.944 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -82.297 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -115.172 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1229.641060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.641060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.141857 (E_RNA) where: Base-Base interactions energy: -834.118 where: short stacking energy: -377.304 Base-Backbone interact. energy: -0.924 local terms energy: -397.099964 where: bonds (distance) C4'-P energy: -66.787 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -85.256 flat angles P-C4'-P energy: -61.126 tors. eta vs tors. theta energy: -112.898 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1196.303746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.303746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.621801 (E_RNA) where: Base-Base interactions energy: -814.712 where: short stacking energy: -366.850 Base-Backbone interact. energy: -1.582 local terms energy: -382.327901 where: bonds (distance) C4'-P energy: -64.259 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -79.694 flat angles P-C4'-P energy: -58.371 tors. eta vs tors. theta energy: -110.572 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1188.156052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.156052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.869055 (E_RNA) where: Base-Base interactions energy: -806.916 where: short stacking energy: -351.652 Base-Backbone interact. energy: -1.819 local terms energy: -382.133870 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -84.428 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -107.491 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1138.966686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.966686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.920589 (E_RNA) where: Base-Base interactions energy: -781.436 where: short stacking energy: -331.485 Base-Backbone interact. energy: -0.648 local terms energy: -358.836482 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -72.727 flat angles C4'-P-C4' energy: -83.266 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -104.079 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1122.334081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.334081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.940918 (E_RNA) where: Base-Base interactions energy: -779.051 where: short stacking energy: -331.245 Base-Backbone interact. energy: -0.903 local terms energy: -344.986744 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -73.467 flat angles P-C4'-P energy: -54.217 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1060.087043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.087043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.687154 (E_RNA) where: Base-Base interactions energy: -737.905 where: short stacking energy: -319.260 Base-Backbone interact. energy: 0.307 local terms energy: -326.088909 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -72.475 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -91.396 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -942.610940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.610940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.662589 (E_RNA) where: Base-Base interactions energy: -649.355 where: short stacking energy: -286.183 Base-Backbone interact. energy: 0.252 local terms energy: -302.558981 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -70.211 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -79.873 Dist. restrs. and SS energy: 9.052 (S_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: 243 Temperature: 1.350000 Total energy: -874.391757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.391757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.939107 (E_RNA) where: Base-Base interactions energy: -583.406 where: short stacking energy: -238.900 Base-Backbone interact. energy: 0.771 local terms energy: -302.303664 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -60.706 flat angles C4'-P-C4' energy: -76.064 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 10.547 (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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1280.370953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.370953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.117034 (E_RNA) where: Base-Base interactions energy: -876.133 where: short stacking energy: -397.905 Base-Backbone interact. energy: -0.142 local terms energy: -406.842170 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -91.001 flat angles P-C4'-P energy: -63.134 tors. eta vs tors. theta energy: -124.681 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1253.019876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.019876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.216828 (E_RNA) where: Base-Base interactions energy: -850.285 where: short stacking energy: -374.693 Base-Backbone interact. energy: -0.804 local terms energy: -404.128157 where: bonds (distance) C4'-P energy: -73.783 bonds (distance) P-C4' energy: -70.730 flat angles C4'-P-C4' energy: -85.318 flat angles P-C4'-P energy: -60.255 tors. eta vs tors. theta energy: -114.043 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1241.191080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.191080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.266486 (E_RNA) where: Base-Base interactions energy: -833.015 where: short stacking energy: -374.150 Base-Backbone interact. energy: -1.635 local terms energy: -408.616852 where: bonds (distance) C4'-P energy: -74.523 bonds (distance) P-C4' energy: -75.003 flat angles C4'-P-C4' energy: -85.340 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -122.383 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1183.450142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.450142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.749541 (E_RNA) where: Base-Base interactions energy: -812.349 where: short stacking energy: -373.521 Base-Backbone interact. energy: -2.110 local terms energy: -371.291103 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -85.987 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -109.774 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1191.374485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.374485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.689141 (E_RNA) where: Base-Base interactions energy: -811.293 where: short stacking energy: -365.825 Base-Backbone interact. energy: -0.142 local terms energy: -381.254206 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -72.189 flat angles C4'-P-C4' energy: -84.210 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -107.372 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1143.376369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.376369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.348296 (E_RNA) where: Base-Base interactions energy: -803.698 where: short stacking energy: -353.217 Base-Backbone interact. energy: -1.291 local terms energy: -341.359719 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -62.990 tors. eta vs tors. theta energy: -106.021 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1099.219673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.219673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.512086 (E_RNA) where: Base-Base interactions energy: -754.862 where: short stacking energy: -334.744 Base-Backbone interact. energy: -0.263 local terms energy: -349.387001 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -97.568 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1040.635055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.635055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.197157 (E_RNA) where: Base-Base interactions energy: -725.122 where: short stacking energy: -290.012 Base-Backbone interact. energy: 0.921 local terms energy: -319.996143 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -75.124 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -88.050 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -916.550852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.550852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.415812 (E_RNA) where: Base-Base interactions energy: -637.701 where: short stacking energy: -269.082 Base-Backbone interact. energy: -2.080 local terms energy: -287.634682 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: 10.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -856.954485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.954485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.633181 (E_RNA) where: Base-Base interactions energy: -591.816 where: short stacking energy: -238.191 Base-Backbone interact. energy: -0.514 local terms energy: -276.303279 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: 11.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1278.958505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.958505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.203403 (E_RNA) where: Base-Base interactions energy: -875.826 where: short stacking energy: -396.115 Base-Backbone interact. energy: -1.288 local terms energy: -404.089302 where: bonds (distance) C4'-P energy: -71.138 bonds (distance) P-C4' energy: -69.970 flat angles C4'-P-C4' energy: -91.305 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -116.639 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1268.339564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.339564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.105577 (E_RNA) where: Base-Base interactions energy: -858.174 where: short stacking energy: -384.139 Base-Backbone interact. energy: 0.518 local terms energy: -414.449993 where: bonds (distance) C4'-P energy: -71.809 bonds (distance) P-C4' energy: -75.088 flat angles C4'-P-C4' energy: -88.330 flat angles P-C4'-P energy: -62.569 tors. eta vs tors. theta energy: -116.655 Dist. restrs. and SS energy: 3.766 (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: 245 Temperature: 1.000000 Total energy: -1225.283252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.283252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.812670 (E_RNA) where: Base-Base interactions energy: -824.460 where: short stacking energy: -358.937 Base-Backbone interact. energy: -0.811 local terms energy: -402.541576 where: bonds (distance) C4'-P energy: -77.818 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -84.297 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -112.250 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1197.932595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.932595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.225604 (E_RNA) where: Base-Base interactions energy: -804.524 where: short stacking energy: -356.969 Base-Backbone interact. energy: -0.693 local terms energy: -396.009141 where: bonds (distance) C4'-P energy: -80.065 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -79.560 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -112.937 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1180.377711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.377711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.603337 (E_RNA) where: Base-Base interactions energy: -796.044 where: short stacking energy: -347.715 Base-Backbone interact. energy: 0.075 local terms energy: -386.634528 where: bonds (distance) C4'-P energy: -72.287 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -81.358 flat angles P-C4'-P energy: -56.813 tors. eta vs tors. theta energy: -111.213 Dist. restrs. and SS energy: 2.226 (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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1158.981071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.981071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.865709 (E_RNA) where: Base-Base interactions energy: -811.666 where: short stacking energy: -338.752 Base-Backbone interact. energy: -1.035 local terms energy: -348.164635 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -70.115 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -107.038 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1144.198411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.912228 (E_RNA) where: Base-Base interactions energy: -780.878 where: short stacking energy: -339.578 Base-Backbone interact. energy: 0.105 local terms energy: -365.139428 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -73.695 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -103.011 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1032.395689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.395689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.960565 (E_RNA) where: Base-Base interactions energy: -721.548 where: short stacking energy: -299.819 Base-Backbone interact. energy: -1.114 local terms energy: -312.298907 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -84.405 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -90.314 Dist. restrs. and SS energy: 2.565 (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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -932.241044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.241044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.739472 (E_RNA) where: Base-Base interactions energy: -641.191 where: short stacking energy: -271.407 Base-Backbone interact. energy: 0.445 local terms energy: -298.992901 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -73.040 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -854.307437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.307437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.205688 (E_RNA) where: Base-Base interactions energy: -605.846 where: short stacking energy: -234.045 Base-Backbone interact. energy: 7.942 local terms energy: -265.301106 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1297.198932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.198932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.031262 (E_RNA) where: Base-Base interactions energy: -897.107 where: short stacking energy: -385.606 Base-Backbone interact. energy: -0.594 local terms energy: -402.330806 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -72.223 flat angles C4'-P-C4' energy: -86.715 flat angles P-C4'-P energy: -66.411 tors. eta vs tors. theta energy: -109.666 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1271.203845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.203845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.008751 (E_RNA) where: Base-Base interactions energy: -866.338 where: short stacking energy: -402.354 Base-Backbone interact. energy: -1.305 local terms energy: -406.365363 where: bonds (distance) C4'-P energy: -69.759 bonds (distance) P-C4' energy: -79.623 flat angles C4'-P-C4' energy: -85.947 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -116.548 Dist. restrs. and SS energy: 2.805 (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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1231.775750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.775750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.111874 (E_RNA) where: Base-Base interactions energy: -864.030 where: short stacking energy: -388.050 Base-Backbone interact. energy: 1.590 local terms energy: -373.671314 where: bonds (distance) C4'-P energy: -68.145 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -60.189 tors. eta vs tors. theta energy: -111.131 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1213.789285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.789285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.684267 (E_RNA) where: Base-Base interactions energy: -823.443 where: short stacking energy: -366.101 Base-Backbone interact. energy: -0.239 local terms energy: -394.002396 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -70.523 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -60.307 tors. eta vs tors. theta energy: -117.879 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1180.836469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.836469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.925744 (E_RNA) where: Base-Base interactions energy: -807.873 where: short stacking energy: -348.039 Base-Backbone interact. energy: 1.087 local terms energy: -376.140073 where: bonds (distance) C4'-P energy: -73.649 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -113.867 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1160.515359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.515359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.637311 (E_RNA) where: Base-Base interactions energy: -796.530 where: short stacking energy: -351.061 Base-Backbone interact. energy: -0.999 local terms energy: -365.108244 where: bonds (distance) C4'-P energy: -63.683 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -80.155 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -108.948 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1157.613876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.613876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.020008 (E_RNA) where: Base-Base interactions energy: -807.103 where: short stacking energy: -353.676 Base-Backbone interact. energy: -0.083 local terms energy: -352.834977 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -81.036 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -108.642 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1050.095236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.095236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.248814 (E_RNA) where: Base-Base interactions energy: -721.034 where: short stacking energy: -307.169 Base-Backbone interact. energy: -0.013 local terms energy: -334.201490 where: bonds (distance) C4'-P energy: -68.651 bonds (distance) P-C4' energy: -65.551 flat angles C4'-P-C4' energy: -76.357 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -941.327221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.327221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.131536 (E_RNA) where: Base-Base interactions energy: -648.867 where: short stacking energy: -273.404 Base-Backbone interact. energy: 2.042 local terms energy: -305.305996 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -83.030 Dist. restrs. and SS energy: 10.804 (S_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: 246 Temperature: 1.350000 Total energy: -854.886263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.886263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.072329 (E_RNA) where: Base-Base interactions energy: -599.379 where: short stacking energy: -246.458 Base-Backbone interact. energy: -0.976 local terms energy: -268.718143 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -50.280 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 14.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1306.337856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.337856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.719140 (E_RNA) where: Base-Base interactions energy: -894.728 where: short stacking energy: -398.941 Base-Backbone interact. energy: -0.590 local terms energy: -413.400997 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -76.467 flat angles C4'-P-C4' energy: -86.621 flat angles P-C4'-P energy: -62.597 tors. eta vs tors. theta energy: -121.162 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1259.090569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.090569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.479363 (E_RNA) where: Base-Base interactions energy: -859.044 where: short stacking energy: -377.591 Base-Backbone interact. energy: -0.836 local terms energy: -401.599932 where: bonds (distance) C4'-P energy: -74.829 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -89.117 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -122.300 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1242.675008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.675008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.923188 (E_RNA) where: Base-Base interactions energy: -842.261 where: short stacking energy: -375.488 Base-Backbone interact. energy: -1.217 local terms energy: -401.445153 where: bonds (distance) C4'-P energy: -76.927 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -86.635 flat angles P-C4'-P energy: -59.196 tors. eta vs tors. theta energy: -112.756 Dist. restrs. and SS energy: 2.248 (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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1225.371952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.371952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.369116 (E_RNA) where: Base-Base interactions energy: -827.287 where: short stacking energy: -375.752 Base-Backbone interact. energy: 0.726 local terms energy: -401.808407 where: bonds (distance) C4'-P energy: -69.581 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -83.826 flat angles P-C4'-P energy: -64.923 tors. eta vs tors. theta energy: -117.246 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1169.344067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.344067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.671635 (E_RNA) where: Base-Base interactions energy: -819.643 where: short stacking energy: -366.470 Base-Backbone interact. energy: -0.412 local terms energy: -350.615817 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -81.872 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -113.152 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1161.725525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.725525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.301431 (E_RNA) where: Base-Base interactions energy: -793.564 where: short stacking energy: -340.760 Base-Backbone interact. energy: -0.954 local terms energy: -371.783402 where: bonds (distance) C4'-P energy: -69.755 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -73.844 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -102.678 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1114.468972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.468972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.256306 (E_RNA) where: Base-Base interactions energy: -784.264 where: short stacking energy: -356.147 Base-Backbone interact. energy: -0.199 local terms energy: -331.793045 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -104.238 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1052.969055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.969055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.550439 (E_RNA) where: Base-Base interactions energy: -731.773 where: short stacking energy: -297.478 Base-Backbone interact. energy: -1.285 local terms energy: -325.492999 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -79.331 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -931.014662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.014662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.524791 (E_RNA) where: Base-Base interactions energy: -648.989 where: short stacking energy: -275.560 Base-Backbone interact. energy: -0.869 local terms energy: -295.666998 where: bonds (distance) C4'-P energy: -68.570 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -77.409 Dist. restrs. and SS energy: 14.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -873.728754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.728754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.981340 (E_RNA) where: Base-Base interactions energy: -595.002 where: short stacking energy: -251.910 Base-Backbone interact. energy: -1.836 local terms energy: -293.143772 where: bonds (distance) C4'-P energy: -60.960 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -74.853 Dist. restrs. and SS energy: 16.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1315.090218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.090218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.747763 (E_RNA) where: Base-Base interactions energy: -906.809 where: short stacking energy: -393.051 Base-Backbone interact. energy: -0.669 local terms energy: -409.269811 where: bonds (distance) C4'-P energy: -70.733 bonds (distance) P-C4' energy: -69.008 flat angles C4'-P-C4' energy: -92.961 flat angles P-C4'-P energy: -56.651 tors. eta vs tors. theta energy: -119.917 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1265.673973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.673973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.882655 (E_RNA) where: Base-Base interactions energy: -861.455 where: short stacking energy: -384.466 Base-Backbone interact. energy: -1.165 local terms energy: -405.263277 where: bonds (distance) C4'-P energy: -74.381 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -89.101 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -120.713 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1219.688832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.688832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.036766 (E_RNA) where: Base-Base interactions energy: -823.083 where: short stacking energy: -374.461 Base-Backbone interact. energy: -1.879 local terms energy: -397.074993 where: bonds (distance) C4'-P energy: -72.436 bonds (distance) P-C4' energy: -71.611 flat angles C4'-P-C4' energy: -88.797 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -111.260 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1199.657940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.657940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.626085 (E_RNA) where: Base-Base interactions energy: -820.175 where: short stacking energy: -361.645 Base-Backbone interact. energy: -1.300 local terms energy: -380.151510 where: bonds (distance) C4'-P energy: -71.123 bonds (distance) P-C4' energy: -64.269 flat angles C4'-P-C4' energy: -77.229 flat angles P-C4'-P energy: -53.389 tors. eta vs tors. theta energy: -114.142 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1193.547098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.547098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.597193 (E_RNA) where: Base-Base interactions energy: -823.057 where: short stacking energy: -367.049 Base-Backbone interact. energy: 0.753 local terms energy: -375.293600 where: bonds (distance) C4'-P energy: -67.682 bonds (distance) P-C4' energy: -78.954 flat angles C4'-P-C4' energy: -71.523 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -104.888 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1181.395539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.395539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.950826 (E_RNA) where: Base-Base interactions energy: -802.469 where: short stacking energy: -352.568 Base-Backbone interact. energy: -0.671 local terms energy: -380.810668 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -75.024 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -112.884 Dist. restrs. and SS energy: 2.555 (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: 248 Temperature: 1.200000 Total energy: -1092.034394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.034394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.034927 (E_RNA) where: Base-Base interactions energy: -751.487 where: short stacking energy: -342.715 Base-Backbone interact. energy: 0.228 local terms energy: -344.776323 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -77.661 flat angles P-C4'-P energy: -47.918 tors. eta vs tors. theta energy: -98.281 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1064.626176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.626176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.109016 (E_RNA) where: Base-Base interactions energy: -724.423 where: short stacking energy: -312.698 Base-Backbone interact. energy: 2.940 local terms energy: -345.625555 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -74.958 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -98.580 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -977.610958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.610958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.445339 (E_RNA) where: Base-Base interactions energy: -677.206 where: short stacking energy: -281.303 Base-Backbone interact. energy: -2.149 local terms energy: -306.089996 where: bonds (distance) C4'-P energy: -63.949 bonds (distance) P-C4' energy: -65.942 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: 7.834 (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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -858.497689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.497689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.783368 (E_RNA) where: Base-Base interactions energy: -608.281 where: short stacking energy: -243.942 Base-Backbone interact. energy: -1.115 local terms energy: -264.388081 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -68.519 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: 15.286 (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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1303.138134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.138134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.059760 (E_RNA) where: Base-Base interactions energy: -898.985 where: short stacking energy: -379.999 Base-Backbone interact. energy: -0.105 local terms energy: -406.970106 where: bonds (distance) C4'-P energy: -72.309 bonds (distance) P-C4' energy: -70.997 flat angles C4'-P-C4' energy: -91.095 flat angles P-C4'-P energy: -57.287 tors. eta vs tors. theta energy: -115.283 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1256.728723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.728723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.841428 (E_RNA) where: Base-Base interactions energy: -845.889 where: short stacking energy: -366.961 Base-Backbone interact. energy: -1.126 local terms energy: -411.826623 where: bonds (distance) C4'-P energy: -80.625 bonds (distance) P-C4' energy: -73.333 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -57.146 tors. eta vs tors. theta energy: -120.546 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1227.217189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.217189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.211479 (E_RNA) where: Base-Base interactions energy: -835.443 where: short stacking energy: -386.741 Base-Backbone interact. energy: 0.168 local terms energy: -394.936704 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -90.944 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: -108.423 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1220.979812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.979812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.369096 (E_RNA) where: Base-Base interactions energy: -838.075 where: short stacking energy: -357.666 Base-Backbone interact. energy: 2.289 local terms energy: -389.583482 where: bonds (distance) C4'-P energy: -75.847 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -79.060 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -108.543 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1170.381381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.381381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.217936 (E_RNA) where: Base-Base interactions energy: -790.826 where: short stacking energy: -338.448 Base-Backbone interact. energy: -1.185 local terms energy: -380.206770 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -67.451 flat angles C4'-P-C4' energy: -91.700 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -97.392 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1151.072608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.072608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.769993 (E_RNA) where: Base-Base interactions energy: -810.496 where: short stacking energy: -349.239 Base-Backbone interact. energy: -1.073 local terms energy: -343.201179 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -77.054 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -105.397 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1123.476221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.476221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.210571 (E_RNA) where: Base-Base interactions energy: -770.820 where: short stacking energy: -346.904 Base-Backbone interact. energy: -1.213 local terms energy: -353.177080 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -76.389 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -106.880 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1056.669259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.669259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.210082 (E_RNA) where: Base-Base interactions energy: -713.326 where: short stacking energy: -317.500 Base-Backbone interact. energy: -0.352 local terms energy: -347.532317 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -62.824 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -93.923 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -978.605909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.605909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.447952 (E_RNA) where: Base-Base interactions energy: -688.113 where: short stacking energy: -304.859 Base-Backbone interact. energy: -0.442 local terms energy: -295.892717 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -63.229 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -96.242 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -869.321684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.321684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.947206 (E_RNA) where: Base-Base interactions energy: -596.980 where: short stacking energy: -252.025 Base-Backbone interact. energy: 0.555 local terms energy: -283.522958 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -48.681 tors. eta vs tors. theta energy: -62.227 Dist. restrs. and SS energy: 10.626 (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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1281.369562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.369562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.144699 (E_RNA) where: Base-Base interactions energy: -865.062 where: short stacking energy: -382.788 Base-Backbone interact. energy: -2.147 local terms energy: -416.934999 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -79.621 flat angles C4'-P-C4' energy: -89.593 flat angles P-C4'-P energy: -56.248 tors. eta vs tors. theta energy: -120.617 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1268.808110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.808110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.132460 (E_RNA) where: Base-Base interactions energy: -857.473 where: short stacking energy: -382.440 Base-Backbone interact. energy: -0.783 local terms energy: -413.876603 where: bonds (distance) C4'-P energy: -78.742 bonds (distance) P-C4' energy: -76.905 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -58.144 tors. eta vs tors. theta energy: -114.839 Dist. restrs. and SS energy: 3.324 (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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1235.053449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.053449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.638384 (E_RNA) where: Base-Base interactions energy: -848.244 where: short stacking energy: -371.537 Base-Backbone interact. energy: -0.199 local terms energy: -390.195342 where: bonds (distance) C4'-P energy: -73.915 bonds (distance) P-C4' energy: -68.110 flat angles C4'-P-C4' energy: -80.883 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -109.799 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1226.392413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.392413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.425089 (E_RNA) where: Base-Base interactions energy: -846.015 where: short stacking energy: -388.414 Base-Backbone interact. energy: -0.507 local terms energy: -382.902681 where: bonds (distance) C4'-P energy: -72.762 bonds (distance) P-C4' energy: -70.491 flat angles C4'-P-C4' energy: -73.545 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -110.309 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1183.845948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.845948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.836634 (E_RNA) where: Base-Base interactions energy: -814.423 where: short stacking energy: -361.372 Base-Backbone interact. energy: -0.791 local terms energy: -373.622698 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -70.231 flat angles C4'-P-C4' energy: -77.306 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -108.235 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1162.962163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.962163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.733161 (E_RNA) where: Base-Base interactions energy: -797.008 where: short stacking energy: -356.987 Base-Backbone interact. energy: -0.724 local terms energy: -368.001458 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -59.775 tors. eta vs tors. theta energy: -108.903 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1101.521870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.521870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.507885 (E_RNA) where: Base-Base interactions energy: -744.605 where: short stacking energy: -320.825 Base-Backbone interact. energy: -1.097 local terms energy: -359.806420 where: bonds (distance) C4'-P energy: -63.851 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -107.784 Dist. restrs. and SS energy: 3.986 (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: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1029.308194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.308194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.228719 (E_RNA) where: Base-Base interactions energy: -715.142 where: short stacking energy: -301.907 Base-Backbone interact. energy: 1.050 local terms energy: -318.136878 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -95.974 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -929.420535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.420535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.241317 (E_RNA) where: Base-Base interactions energy: -654.456 where: short stacking energy: -273.690 Base-Backbone interact. energy: 0.238 local terms energy: -287.023332 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -79.543 Dist. restrs. and SS energy: 11.821 (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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -942.787945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.787945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.023967 (E_RNA) where: Base-Base interactions energy: -630.469 where: short stacking energy: -277.241 Base-Backbone interact. energy: 1.577 local terms energy: -323.131423 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -69.060 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -84.867 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1288.143222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.143222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.458929 (E_RNA) where: Base-Base interactions energy: -864.902 where: short stacking energy: -382.798 Base-Backbone interact. energy: -1.468 local terms energy: -424.088617 where: bonds (distance) C4'-P energy: -84.378 bonds (distance) P-C4' energy: -82.628 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -59.122 tors. eta vs tors. theta energy: -117.187 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1274.093945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.093945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.181507 (E_RNA) where: Base-Base interactions energy: -867.023 where: short stacking energy: -380.323 Base-Backbone interact. energy: -0.006 local terms energy: -409.152087 where: bonds (distance) C4'-P energy: -76.206 bonds (distance) P-C4' energy: -74.233 flat angles C4'-P-C4' energy: -81.889 flat angles P-C4'-P energy: -63.726 tors. eta vs tors. theta energy: -113.099 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1250.746680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.746680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.120575 (E_RNA) where: Base-Base interactions energy: -857.827 where: short stacking energy: -381.949 Base-Backbone interact. energy: -0.540 local terms energy: -395.753165 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -75.764 flat angles C4'-P-C4' energy: -82.746 flat angles P-C4'-P energy: -59.186 tors. eta vs tors. theta energy: -115.039 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1193.770284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.770284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.707516 (E_RNA) where: Base-Base interactions energy: -822.539 where: short stacking energy: -356.442 Base-Backbone interact. energy: -0.530 local terms energy: -373.637718 where: bonds (distance) C4'-P energy: -63.577 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -82.970 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -111.717 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1205.039448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.039448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.409598 (E_RNA) where: Base-Base interactions energy: -821.964 where: short stacking energy: -370.851 Base-Backbone interact. energy: 0.882 local terms energy: -386.328247 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -84.926 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -124.612 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1155.730470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.730470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.051339 (E_RNA) where: Base-Base interactions energy: -787.804 where: short stacking energy: -341.044 Base-Backbone interact. energy: 0.095 local terms energy: -370.342277 where: bonds (distance) C4'-P energy: -67.853 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -53.421 tors. eta vs tors. theta energy: -107.790 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1126.166064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.166064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.129517 (E_RNA) where: Base-Base interactions energy: -787.659 where: short stacking energy: -358.679 Base-Backbone interact. energy: 0.080 local terms energy: -339.550767 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -102.330 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1052.875507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.875507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.379689 (E_RNA) where: Base-Base interactions energy: -722.704 where: short stacking energy: -302.099 Base-Backbone interact. energy: 0.359 local terms energy: -334.033962 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -62.379 flat angles C4'-P-C4' energy: -77.310 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -88.641 Dist. restrs. and SS energy: 3.504 (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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -910.188418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.188418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.104895 (E_RNA) where: Base-Base interactions energy: -617.178 where: short stacking energy: -268.195 Base-Backbone interact. energy: 0.874 local terms energy: -303.801375 where: bonds (distance) C4'-P energy: -71.721 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -933.853810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.853810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.733959 (E_RNA) where: Base-Base interactions energy: -650.475 where: short stacking energy: -271.954 Base-Backbone interact. energy: -1.097 local terms energy: -289.161732 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: 6.880 (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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1308.099800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.099800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.566154 (E_RNA) where: Base-Base interactions energy: -882.596 where: short stacking energy: -406.809 Base-Backbone interact. energy: -2.434 local terms energy: -425.536314 where: bonds (distance) C4'-P energy: -70.668 bonds (distance) P-C4' energy: -81.667 flat angles C4'-P-C4' energy: -92.655 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -120.767 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1262.437944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.437944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.442761 (E_RNA) where: Base-Base interactions energy: -848.873 where: short stacking energy: -402.712 Base-Backbone interact. energy: -2.154 local terms energy: -414.415563 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -78.258 flat angles C4'-P-C4' energy: -89.787 flat angles P-C4'-P energy: -62.205 tors. eta vs tors. theta energy: -125.066 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1221.509100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.509100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.306526 (E_RNA) where: Base-Base interactions energy: -841.082 where: short stacking energy: -363.943 Base-Backbone interact. energy: -0.445 local terms energy: -382.779291 where: bonds (distance) C4'-P energy: -63.977 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -87.176 flat angles P-C4'-P energy: -60.526 tors. eta vs tors. theta energy: -105.226 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1209.586469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.586469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.192261 (E_RNA) where: Base-Base interactions energy: -817.367 where: short stacking energy: -353.358 Base-Backbone interact. energy: -1.545 local terms energy: -392.279984 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -85.206 flat angles C4'-P-C4' energy: -79.216 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -108.134 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1165.331568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.331568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.484817 (E_RNA) where: Base-Base interactions energy: -788.683 where: short stacking energy: -346.821 Base-Backbone interact. energy: -0.545 local terms energy: -379.257200 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -73.620 flat angles C4'-P-C4' energy: -85.933 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -99.130 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1157.427328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.427328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.464714 (E_RNA) where: Base-Base interactions energy: -817.216 where: short stacking energy: -359.246 Base-Backbone interact. energy: -1.048 local terms energy: -341.200444 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -104.154 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1130.037872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.037872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.026338 (E_RNA) where: Base-Base interactions energy: -785.340 where: short stacking energy: -346.128 Base-Backbone interact. energy: -0.711 local terms energy: -346.974745 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -108.156 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1007.250408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.250408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.599717 (E_RNA) where: Base-Base interactions energy: -690.956 where: short stacking energy: -289.395 Base-Backbone interact. energy: 3.862 local terms energy: -325.505808 where: bonds (distance) C4'-P energy: -70.126 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -906.767282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.767282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.324502 (E_RNA) where: Base-Base interactions energy: -604.845 where: short stacking energy: -257.090 Base-Backbone interact. energy: -1.663 local terms energy: -321.816095 where: bonds (distance) C4'-P energy: -65.976 bonds (distance) P-C4' energy: -68.153 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -46.355 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: 21.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -938.130657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.130657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.633337 (E_RNA) where: Base-Base interactions energy: -634.998 where: short stacking energy: -255.712 Base-Backbone interact. energy: -1.703 local terms energy: -307.932282 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1275.177747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.177747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.014239 (E_RNA) where: Base-Base interactions energy: -863.414 where: short stacking energy: -371.077 Base-Backbone interact. energy: -2.926 local terms energy: -411.673661 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -77.472 flat angles C4'-P-C4' energy: -86.868 flat angles P-C4'-P energy: -67.553 tors. eta vs tors. theta energy: -115.753 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1254.617634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.617634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.794437 (E_RNA) where: Base-Base interactions energy: -849.705 where: short stacking energy: -378.163 Base-Backbone interact. energy: -1.665 local terms energy: -406.424585 where: bonds (distance) C4'-P energy: -78.444 bonds (distance) P-C4' energy: -76.138 flat angles C4'-P-C4' energy: -84.954 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -108.594 Dist. restrs. and SS energy: 3.177 (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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1223.652202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.652202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.979575 (E_RNA) where: Base-Base interactions energy: -832.896 where: short stacking energy: -373.873 Base-Backbone interact. energy: -1.423 local terms energy: -392.660359 where: bonds (distance) C4'-P energy: -74.788 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -109.071 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1202.714376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.714376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.206798 (E_RNA) where: Base-Base interactions energy: -823.362 where: short stacking energy: -370.811 Base-Backbone interact. energy: -1.484 local terms energy: -380.361028 where: bonds (distance) C4'-P energy: -70.157 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -69.911 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -112.338 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1180.058669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.058669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.765556 (E_RNA) where: Base-Base interactions energy: -792.575 where: short stacking energy: -342.562 Base-Backbone interact. energy: 1.924 local terms energy: -392.114253 where: bonds (distance) C4'-P energy: -76.527 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -110.306 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1162.214047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.214047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.338134 (E_RNA) where: Base-Base interactions energy: -808.336 where: short stacking energy: -345.011 Base-Backbone interact. energy: -1.818 local terms energy: -356.184666 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -80.587 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -101.978 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1148.196375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.196375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.534208 (E_RNA) where: Base-Base interactions energy: -798.152 where: short stacking energy: -356.673 Base-Backbone interact. energy: -0.237 local terms energy: -352.144685 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -66.730 flat angles P-C4'-P energy: -50.625 tors. eta vs tors. theta energy: -106.809 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1033.519632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.519632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.414118 (E_RNA) where: Base-Base interactions energy: -713.048 where: short stacking energy: -314.068 Base-Backbone interact. energy: 0.939 local terms energy: -326.304634 where: bonds (distance) C4'-P energy: -62.259 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -67.761 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -80.914 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -901.764538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.764538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.370527 (E_RNA) where: Base-Base interactions energy: -614.760 where: short stacking energy: -252.308 Base-Backbone interact. energy: -1.190 local terms energy: -295.421112 where: bonds (distance) C4'-P energy: -71.663 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -67.617 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 9.606 (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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -928.623305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.623305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.541184 (E_RNA) where: Base-Base interactions energy: -647.512 where: short stacking energy: -261.402 Base-Backbone interact. energy: 1.240 local terms energy: -286.269227 where: bonds (distance) C4'-P energy: -56.362 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1274.996593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.996593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.151811 (E_RNA) where: Base-Base interactions energy: -871.137 where: short stacking energy: -400.800 Base-Backbone interact. energy: -0.061 local terms energy: -406.953960 where: bonds (distance) C4'-P energy: -80.100 bonds (distance) P-C4' energy: -72.633 flat angles C4'-P-C4' energy: -82.902 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -113.889 Dist. restrs. and SS energy: 3.155 (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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1261.299766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.299766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.729495 (E_RNA) where: Base-Base interactions energy: -847.174 where: short stacking energy: -362.741 Base-Backbone interact. energy: 1.046 local terms energy: -417.601380 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -85.530 flat angles C4'-P-C4' energy: -94.673 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -112.127 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1246.332039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.861680 (E_RNA) where: Base-Base interactions energy: -862.687 where: short stacking energy: -389.064 Base-Backbone interact. energy: -0.549 local terms energy: -385.625779 where: bonds (distance) C4'-P energy: -65.291 bonds (distance) P-C4' energy: -64.368 flat angles C4'-P-C4' energy: -80.355 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -118.281 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1222.605808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.605808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.976078 (E_RNA) where: Base-Base interactions energy: -841.801 where: short stacking energy: -369.017 Base-Backbone interact. energy: -2.579 local terms energy: -380.596043 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -90.348 flat angles P-C4'-P energy: -57.183 tors. eta vs tors. theta energy: -113.684 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1195.818660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.818660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.613723 (E_RNA) where: Base-Base interactions energy: -815.395 where: short stacking energy: -355.545 Base-Backbone interact. energy: -0.050 local terms energy: -382.168779 where: bonds (distance) C4'-P energy: -68.167 bonds (distance) P-C4' energy: -75.691 flat angles C4'-P-C4' energy: -83.367 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -99.356 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1137.014409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.014409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.025790 (E_RNA) where: Base-Base interactions energy: -764.552 where: short stacking energy: -319.045 Base-Backbone interact. energy: -1.788 local terms energy: -372.686683 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -75.311 flat angles C4'-P-C4' energy: -81.284 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -103.429 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1137.752106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.752106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.679826 (E_RNA) where: Base-Base interactions energy: -787.082 where: short stacking energy: -338.970 Base-Backbone interact. energy: -1.357 local terms energy: -353.240969 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -72.663 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -94.705 Dist. restrs. and SS energy: 3.928 (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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1075.767646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.767646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.727410 (E_RNA) where: Base-Base interactions energy: -776.406 where: short stacking energy: -338.335 Base-Backbone interact. energy: -1.620 local terms energy: -301.701526 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -95.380 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -931.393162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.393162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.107367 (E_RNA) where: Base-Base interactions energy: -639.426 where: short stacking energy: -272.730 Base-Backbone interact. energy: -0.726 local terms energy: -300.956022 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -79.058 Dist. restrs. and SS energy: 9.714 (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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -822.204104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.204104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.602276 (E_RNA) where: Base-Base interactions energy: -548.751 where: short stacking energy: -227.050 Base-Backbone interact. energy: 2.221 local terms energy: -287.072642 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -67.166 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 11.398 (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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1272.374611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.374611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.039097 (E_RNA) where: Base-Base interactions energy: -882.695 where: short stacking energy: -387.863 Base-Backbone interact. energy: -0.387 local terms energy: -392.956687 where: bonds (distance) C4'-P energy: -75.368 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -82.633 flat angles P-C4'-P energy: -55.748 tors. eta vs tors. theta energy: -111.404 Dist. restrs. and SS energy: 3.664 (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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1249.980790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.980790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.300250 (E_RNA) where: Base-Base interactions energy: -839.166 where: short stacking energy: -378.226 Base-Backbone interact. energy: -0.333 local terms energy: -412.800580 where: bonds (distance) C4'-P energy: -78.510 bonds (distance) P-C4' energy: -70.696 flat angles C4'-P-C4' energy: -83.470 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -124.321 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1232.746716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.746716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.792165 (E_RNA) where: Base-Base interactions energy: -836.319 where: short stacking energy: -367.354 Base-Backbone interact. energy: 0.032 local terms energy: -398.504899 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -81.646 flat angles C4'-P-C4' energy: -86.570 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -107.042 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1196.077574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.077574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.749688 (E_RNA) where: Base-Base interactions energy: -819.329 where: short stacking energy: -370.750 Base-Backbone interact. energy: 1.078 local terms energy: -380.498606 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -77.320 flat angles C4'-P-C4' energy: -83.977 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -111.933 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1184.009873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.009873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.538900 (E_RNA) where: Base-Base interactions energy: -817.435 where: short stacking energy: -370.235 Base-Backbone interact. energy: -0.901 local terms energy: -369.202407 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -73.239 flat angles C4'-P-C4' energy: -73.251 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -109.830 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1149.005447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.005447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.123328 (E_RNA) where: Base-Base interactions energy: -799.660 where: short stacking energy: -337.798 Base-Backbone interact. energy: -0.459 local terms energy: -352.004521 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -69.609 flat angles C4'-P-C4' energy: -76.958 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -104.250 Dist. restrs. and SS energy: 3.118 (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: 255 Temperature: 1.200000 Total energy: -1118.542625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.542625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.898099 (E_RNA) where: Base-Base interactions energy: -769.020 where: short stacking energy: -324.315 Base-Backbone interact. energy: -1.508 local terms energy: -352.369368 where: bonds (distance) C4'-P energy: -66.751 bonds (distance) P-C4' energy: -71.175 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -89.786 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1073.231700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.231700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.366010 (E_RNA) where: Base-Base interactions energy: -744.840 where: short stacking energy: -319.464 Base-Backbone interact. energy: -0.952 local terms energy: -336.573750 where: bonds (distance) C4'-P energy: -69.135 bonds (distance) P-C4' energy: -69.517 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -88.284 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -964.101492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.101492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.309277 (E_RNA) where: Base-Base interactions energy: -675.769 where: short stacking energy: -287.109 Base-Backbone interact. energy: 0.565 local terms energy: -296.106036 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -71.374 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -69.497 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -771.792312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.792312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.803001 (E_RNA) where: Base-Base interactions energy: -512.762 where: short stacking energy: -221.798 Base-Backbone interact. energy: 0.506 local terms energy: -273.546979 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -65.684 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 14.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1265.700655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.700655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.329774 (E_RNA) where: Base-Base interactions energy: -863.258 where: short stacking energy: -375.927 Base-Backbone interact. energy: -1.452 local terms energy: -403.619687 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -75.610 flat angles C4'-P-C4' energy: -84.022 flat angles P-C4'-P energy: -61.078 tors. eta vs tors. theta energy: -111.641 Dist. restrs. and SS energy: 2.629 (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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1241.150171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.150171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.327440 (E_RNA) where: Base-Base interactions energy: -834.437 where: short stacking energy: -366.823 Base-Backbone interact. energy: -1.341 local terms energy: -406.549055 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -83.088 flat angles C4'-P-C4' energy: -87.726 flat angles P-C4'-P energy: -57.286 tors. eta vs tors. theta energy: -112.287 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1238.054623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.054623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.780095 (E_RNA) where: Base-Base interactions energy: -862.496 where: short stacking energy: -366.621 Base-Backbone interact. energy: 0.837 local terms energy: -379.121109 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -67.175 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -51.539 tors. eta vs tors. theta energy: -118.369 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1225.562101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.562101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.366938 (E_RNA) where: Base-Base interactions energy: -830.985 where: short stacking energy: -362.182 Base-Backbone interact. energy: -1.406 local terms energy: -394.975279 where: bonds (distance) C4'-P energy: -78.622 bonds (distance) P-C4' energy: -66.905 flat angles C4'-P-C4' energy: -80.150 flat angles P-C4'-P energy: -60.704 tors. eta vs tors. theta energy: -108.594 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1194.948219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.948219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.881192 (E_RNA) where: Base-Base interactions energy: -830.252 where: short stacking energy: -354.475 Base-Backbone interact. energy: -1.534 local terms energy: -367.095281 where: bonds (distance) C4'-P energy: -72.340 bonds (distance) P-C4' energy: -70.506 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -107.224 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1167.668777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.668777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.350555 (E_RNA) where: Base-Base interactions energy: -799.306 where: short stacking energy: -348.707 Base-Backbone interact. energy: -0.464 local terms energy: -370.580999 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -68.136 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -105.383 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1117.239225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.239225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.118719 (E_RNA) where: Base-Base interactions energy: -775.857 where: short stacking energy: -329.129 Base-Backbone interact. energy: 2.326 local terms energy: -346.588347 where: bonds (distance) C4'-P energy: -75.640 bonds (distance) P-C4' energy: -59.843 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -104.606 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1031.409482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.409482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.411928 (E_RNA) where: Base-Base interactions energy: -711.360 where: short stacking energy: -301.282 Base-Backbone interact. energy: -1.828 local terms energy: -324.223865 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -83.612 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -918.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.903132 (E_RNA) where: Base-Base interactions energy: -623.952 where: short stacking energy: -245.721 Base-Backbone interact. energy: -1.714 local terms energy: -298.237099 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 5.408 (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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -785.387024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.387024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.564156 (E_RNA) where: Base-Base interactions energy: -542.389 where: short stacking energy: -232.690 Base-Backbone interact. energy: 2.398 local terms energy: -268.573149 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -67.615 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 23.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1266.920995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.920995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.972192 (E_RNA) where: Base-Base interactions energy: -865.449 where: short stacking energy: -386.620 Base-Backbone interact. energy: -1.150 local terms energy: -403.372624 where: bonds (distance) C4'-P energy: -79.777 bonds (distance) P-C4' energy: -68.063 flat angles C4'-P-C4' energy: -87.218 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -114.853 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1262.552328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.552328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.924731 (E_RNA) where: Base-Base interactions energy: -856.458 where: short stacking energy: -383.646 Base-Backbone interact. energy: -0.009 local terms energy: -408.457356 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -68.731 flat angles C4'-P-C4' energy: -88.321 flat angles P-C4'-P energy: -58.682 tors. eta vs tors. theta energy: -120.768 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1218.690049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.690049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.294067 (E_RNA) where: Base-Base interactions energy: -830.791 where: short stacking energy: -372.037 Base-Backbone interact. energy: -0.299 local terms energy: -390.204857 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -69.160 flat angles C4'-P-C4' energy: -84.003 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -113.413 Dist. restrs. and SS energy: 2.604 (S_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: 257 Temperature: 1.050000 Total energy: -1214.042043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.042043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.106015 (E_RNA) where: Base-Base interactions energy: -823.894 where: short stacking energy: -381.260 Base-Backbone interact. energy: -1.006 local terms energy: -392.206017 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -69.927 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -57.364 tors. eta vs tors. theta energy: -117.410 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1161.973836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.973836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.217649 (E_RNA) where: Base-Base interactions energy: -794.188 where: short stacking energy: -337.993 Base-Backbone interact. energy: -2.338 local terms energy: -367.692402 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -80.144 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -102.996 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1171.699956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.699956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.197756 (E_RNA) where: Base-Base interactions energy: -822.438 where: short stacking energy: -369.931 Base-Backbone interact. energy: -3.061 local terms energy: -348.698943 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -78.838 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -111.678 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1117.304681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.304681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.071800 (E_RNA) where: Base-Base interactions energy: -791.438 where: short stacking energy: -345.684 Base-Backbone interact. energy: 2.406 local terms energy: -331.039904 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -75.036 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -105.764 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1057.210257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.210257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.616019 (E_RNA) where: Base-Base interactions energy: -730.628 where: short stacking energy: -323.707 Base-Backbone interact. energy: -0.004 local terms energy: -328.983405 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -75.799 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -95.346 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -917.269555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.269555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.808132 (E_RNA) where: Base-Base interactions energy: -626.727 where: short stacking energy: -260.177 Base-Backbone interact. energy: -1.035 local terms energy: -301.046057 where: bonds (distance) C4'-P energy: -71.803 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -70.154 Dist. restrs. and SS energy: 11.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -798.397481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.397481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.502576 (E_RNA) where: Base-Base interactions energy: -555.954 where: short stacking energy: -218.308 Base-Backbone interact. energy: 2.163 local terms energy: -265.711222 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 21.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1277.441210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.441210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.748439 (E_RNA) where: Base-Base interactions energy: -857.393 where: short stacking energy: -382.574 Base-Backbone interact. energy: -0.210 local terms energy: -424.145006 where: bonds (distance) C4'-P energy: -72.969 bonds (distance) P-C4' energy: -79.539 flat angles C4'-P-C4' energy: -84.435 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -128.921 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1268.632912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.632912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.748274 (E_RNA) where: Base-Base interactions energy: -857.216 where: short stacking energy: -385.767 Base-Backbone interact. energy: 0.248 local terms energy: -414.780175 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -75.699 flat angles C4'-P-C4' energy: -91.283 flat angles P-C4'-P energy: -61.018 tors. eta vs tors. theta energy: -119.801 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1250.377425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.377425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.795101 (E_RNA) where: Base-Base interactions energy: -840.324 where: short stacking energy: -376.469 Base-Backbone interact. energy: -0.531 local terms energy: -411.940367 where: bonds (distance) C4'-P energy: -70.598 bonds (distance) P-C4' energy: -80.942 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -112.769 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1214.741177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.741177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.241416 (E_RNA) where: Base-Base interactions energy: -824.912 where: short stacking energy: -374.399 Base-Backbone interact. energy: -0.042 local terms energy: -391.287491 where: bonds (distance) C4'-P energy: -71.408 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -53.498 tors. eta vs tors. theta energy: -113.025 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1161.698673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.698673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.271572 (E_RNA) where: Base-Base interactions energy: -783.203 where: short stacking energy: -331.970 Base-Backbone interact. energy: -0.959 local terms energy: -380.109823 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -75.448 flat angles C4'-P-C4' energy: -84.058 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -103.300 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1173.620752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.620752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.280666 (E_RNA) where: Base-Base interactions energy: -794.809 where: short stacking energy: -347.528 Base-Backbone interact. energy: -1.188 local terms energy: -381.283152 where: bonds (distance) C4'-P energy: -77.128 bonds (distance) P-C4' energy: -67.431 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -119.558 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1104.510374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.510374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.993618 (E_RNA) where: Base-Base interactions energy: -761.149 where: short stacking energy: -338.968 Base-Backbone interact. energy: -1.336 local terms energy: -346.508520 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -79.173 flat angles P-C4'-P energy: -46.615 tors. eta vs tors. theta energy: -103.202 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1034.269447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.269447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.934702 (E_RNA) where: Base-Base interactions energy: -712.740 where: short stacking energy: -303.631 Base-Backbone interact. energy: -2.634 local terms energy: -321.560754 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -938.101869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.101869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.388841 (E_RNA) where: Base-Base interactions energy: -656.805 where: short stacking energy: -276.095 Base-Backbone interact. energy: -3.478 local terms energy: -282.105946 where: bonds (distance) C4'-P energy: -55.545 bonds (distance) P-C4' energy: -54.841 flat angles C4'-P-C4' energy: -73.084 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: 4.287 (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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -785.152507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.152507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.298919 (E_RNA) where: Base-Base interactions energy: -546.245 where: short stacking energy: -228.348 Base-Backbone interact. energy: -1.268 local terms energy: -256.786337 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 19.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1275.364587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.364587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.261751 (E_RNA) where: Base-Base interactions energy: -874.262 where: short stacking energy: -397.332 Base-Backbone interact. energy: 1.795 local terms energy: -404.794484 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -78.287 flat angles C4'-P-C4' energy: -83.105 flat angles P-C4'-P energy: -57.254 tors. eta vs tors. theta energy: -114.875 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1257.460973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.460973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.186803 (E_RNA) where: Base-Base interactions energy: -845.490 where: short stacking energy: -371.620 Base-Backbone interact. energy: -0.825 local terms energy: -413.871249 where: bonds (distance) C4'-P energy: -71.396 bonds (distance) P-C4' energy: -80.543 flat angles C4'-P-C4' energy: -83.601 flat angles P-C4'-P energy: -53.089 tors. eta vs tors. theta energy: -125.243 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1258.367195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.367195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.010154 (E_RNA) where: Base-Base interactions energy: -853.598 where: short stacking energy: -383.497 Base-Backbone interact. energy: -0.677 local terms energy: -406.734404 where: bonds (distance) C4'-P energy: -70.116 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -83.096 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -123.173 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1212.814789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.814789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.155186 (E_RNA) where: Base-Base interactions energy: -822.448 where: short stacking energy: -354.948 Base-Backbone interact. energy: -2.459 local terms energy: -391.247671 where: bonds (distance) C4'-P energy: -70.785 bonds (distance) P-C4' energy: -69.429 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -112.505 Dist. restrs. and SS energy: 3.340 (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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1164.191766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.191766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.118827 (E_RNA) where: Base-Base interactions energy: -807.733 where: short stacking energy: -352.946 Base-Backbone interact. energy: -1.003 local terms energy: -360.382541 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -73.494 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -111.102 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1112.429419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.429419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.991515 (E_RNA) where: Base-Base interactions energy: -771.671 where: short stacking energy: -330.859 Base-Backbone interact. energy: -1.337 local terms energy: -341.982609 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -68.356 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -52.466 tors. eta vs tors. theta energy: -100.705 Dist. restrs. and SS energy: 2.562 (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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1105.714435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.714435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.279592 (E_RNA) where: Base-Base interactions energy: -755.232 where: short stacking energy: -337.493 Base-Backbone interact. energy: 0.660 local terms energy: -354.707647 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -76.947 flat angles P-C4'-P energy: -57.593 tors. eta vs tors. theta energy: -94.999 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1031.732218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.732218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.038582 (E_RNA) where: Base-Base interactions energy: -713.679 where: short stacking energy: -313.561 Base-Backbone interact. energy: -1.985 local terms energy: -319.374017 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -86.770 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -942.756439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.756439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.538982 (E_RNA) where: Base-Base interactions energy: -651.883 where: short stacking energy: -279.991 Base-Backbone interact. energy: 1.765 local terms energy: -300.420726 where: bonds (distance) C4'-P energy: -63.108 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -76.687 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -79.914 Dist. restrs. and SS energy: 7.783 (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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -806.060754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.060754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.696016 (E_RNA) where: Base-Base interactions energy: -552.225 where: short stacking energy: -234.777 Base-Backbone interact. energy: 0.598 local terms energy: -277.068736 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -67.247 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 22.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1259.961703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.961703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.305874 (E_RNA) where: Base-Base interactions energy: -859.334 where: short stacking energy: -386.534 Base-Backbone interact. energy: -2.646 local terms energy: -402.326114 where: bonds (distance) C4'-P energy: -72.531 bonds (distance) P-C4' energy: -63.305 flat angles C4'-P-C4' energy: -82.059 flat angles P-C4'-P energy: -64.274 tors. eta vs tors. theta energy: -120.158 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1252.781162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.781162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.242152 (E_RNA) where: Base-Base interactions energy: -850.935 where: short stacking energy: -379.098 Base-Backbone interact. energy: -1.172 local terms energy: -405.135640 where: bonds (distance) C4'-P energy: -67.903 bonds (distance) P-C4' energy: -75.022 flat angles C4'-P-C4' energy: -92.712 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -114.837 Dist. restrs. and SS energy: 4.461 (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: 260 Temperature: 1.000000 Total energy: -1220.063158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.063158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.824091 (E_RNA) where: Base-Base interactions energy: -836.195 where: short stacking energy: -369.466 Base-Backbone interact. energy: -0.334 local terms energy: -386.294646 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -69.212 tors. eta vs tors. theta energy: -114.093 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1219.080226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.080226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.006698 (E_RNA) where: Base-Base interactions energy: -846.592 where: short stacking energy: -375.537 Base-Backbone interact. energy: -0.238 local terms energy: -374.176839 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -77.488 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -113.136 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1154.438993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.438993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.417084 (E_RNA) where: Base-Base interactions energy: -810.603 where: short stacking energy: -362.879 Base-Backbone interact. energy: -1.143 local terms energy: -345.670166 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -54.706 tors. eta vs tors. theta energy: -99.940 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1163.762505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.762505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.995659 (E_RNA) where: Base-Base interactions energy: -802.816 where: short stacking energy: -353.869 Base-Backbone interact. energy: 0.288 local terms energy: -365.467882 where: bonds (distance) C4'-P energy: -66.202 bonds (distance) P-C4' energy: -69.755 flat angles C4'-P-C4' energy: -76.459 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -105.396 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1129.220489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.220489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.952794 (E_RNA) where: Base-Base interactions energy: -766.398 where: short stacking energy: -326.404 Base-Backbone interact. energy: -1.435 local terms energy: -364.119777 where: bonds (distance) C4'-P energy: -70.229 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -104.214 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1043.502443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.502443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.125669 (E_RNA) where: Base-Base interactions energy: -729.418 where: short stacking energy: -312.181 Base-Backbone interact. energy: 0.765 local terms energy: -320.473017 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -87.041 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -958.004005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.004005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.028937 (E_RNA) where: Base-Base interactions energy: -641.766 where: short stacking energy: -269.636 Base-Backbone interact. energy: 0.076 local terms energy: -324.339243 where: bonds (distance) C4'-P energy: -69.086 bonds (distance) P-C4' energy: -69.013 flat angles C4'-P-C4' energy: -82.432 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: 8.025 (S_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: 260 Temperature: 1.350000 Total energy: -809.912870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.912870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.755263 (E_RNA) where: Base-Base interactions energy: -546.944 where: short stacking energy: -218.029 Base-Backbone interact. energy: -2.982 local terms energy: -281.829221 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 21.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1272.528809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.528809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.153285 (E_RNA) where: Base-Base interactions energy: -847.228 where: short stacking energy: -385.904 Base-Backbone interact. energy: -1.366 local terms energy: -425.559722 where: bonds (distance) C4'-P energy: -79.318 bonds (distance) P-C4' energy: -73.619 flat angles C4'-P-C4' energy: -81.248 flat angles P-C4'-P energy: -69.969 tors. eta vs tors. theta energy: -121.406 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1254.390439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.390439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.315434 (E_RNA) where: Base-Base interactions energy: -859.182 where: short stacking energy: -372.822 Base-Backbone interact. energy: -0.887 local terms energy: -396.246660 where: bonds (distance) C4'-P energy: -86.164 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -112.004 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1218.227395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.227395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.321971 (E_RNA) where: Base-Base interactions energy: -822.980 where: short stacking energy: -358.358 Base-Backbone interact. energy: 0.838 local terms energy: -399.180363 where: bonds (distance) C4'-P energy: -76.800 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -85.394 flat angles P-C4'-P energy: -60.354 tors. eta vs tors. theta energy: -113.551 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1196.168129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.168129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.116197 (E_RNA) where: Base-Base interactions energy: -815.679 where: short stacking energy: -363.814 Base-Backbone interact. energy: -0.689 local terms energy: -383.749123 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -80.210 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -112.922 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1176.483019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.483019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.554372 (E_RNA) where: Base-Base interactions energy: -803.001 where: short stacking energy: -357.443 Base-Backbone interact. energy: -0.122 local terms energy: -375.431031 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -71.718 flat angles C4'-P-C4' energy: -75.464 flat angles P-C4'-P energy: -50.346 tors. eta vs tors. theta energy: -114.144 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1160.276426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.276426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.473235 (E_RNA) where: Base-Base interactions energy: -810.118 where: short stacking energy: -346.293 Base-Backbone interact. energy: -1.555 local terms energy: -351.800739 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -102.130 Dist. restrs. and SS energy: 3.197 (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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1160.367018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.367018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.265564 (E_RNA) where: Base-Base interactions energy: -791.673 where: short stacking energy: -341.698 Base-Backbone interact. energy: -0.664 local terms energy: -370.929150 where: bonds (distance) C4'-P energy: -70.185 bonds (distance) P-C4' energy: -71.303 flat angles C4'-P-C4' energy: -83.364 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -106.762 Dist. restrs. and SS energy: 2.899 (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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1014.205475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.205475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.997584 (E_RNA) where: Base-Base interactions energy: -688.520 where: short stacking energy: -303.681 Base-Backbone interact. energy: 1.093 local terms energy: -334.570556 where: bonds (distance) C4'-P energy: -65.932 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -73.010 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -85.370 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -887.896120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.896120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.970535 (E_RNA) where: Base-Base interactions energy: -615.160 where: short stacking energy: -264.983 Base-Backbone interact. energy: 4.071 local terms energy: -285.882112 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -810.069173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.069173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.794194 (E_RNA) where: Base-Base interactions energy: -548.929 where: short stacking energy: -243.981 Base-Backbone interact. energy: -0.498 local terms energy: -285.367627 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 24.725 (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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1276.900863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.900863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.368423 (E_RNA) where: Base-Base interactions energy: -870.818 where: short stacking energy: -397.248 Base-Backbone interact. energy: -1.756 local terms energy: -406.795227 where: bonds (distance) C4'-P energy: -68.020 bonds (distance) P-C4' energy: -85.574 flat angles C4'-P-C4' energy: -81.515 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -120.952 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1260.369733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.369733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.103454 (E_RNA) where: Base-Base interactions energy: -848.037 where: short stacking energy: -381.374 Base-Backbone interact. energy: -1.743 local terms energy: -413.322711 where: bonds (distance) C4'-P energy: -77.395 bonds (distance) P-C4' energy: -64.936 flat angles C4'-P-C4' energy: -85.258 flat angles P-C4'-P energy: -64.866 tors. eta vs tors. theta energy: -120.868 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1216.119191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.119191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.540717 (E_RNA) where: Base-Base interactions energy: -819.962 where: short stacking energy: -367.060 Base-Backbone interact. energy: -2.275 local terms energy: -396.302966 where: bonds (distance) C4'-P energy: -73.838 bonds (distance) P-C4' energy: -75.685 flat angles C4'-P-C4' energy: -84.362 flat angles P-C4'-P energy: -58.707 tors. eta vs tors. theta energy: -103.711 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1201.102527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.102527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.530688 (E_RNA) where: Base-Base interactions energy: -822.209 where: short stacking energy: -344.695 Base-Backbone interact. energy: -0.363 local terms energy: -382.958887 where: bonds (distance) C4'-P energy: -67.561 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -88.179 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -112.283 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1195.899381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.899381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.828545 (E_RNA) where: Base-Base interactions energy: -809.610 where: short stacking energy: -364.702 Base-Backbone interact. energy: -1.785 local terms energy: -387.433246 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -71.761 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -114.975 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1158.530529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.530529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.390499 (E_RNA) where: Base-Base interactions energy: -805.562 where: short stacking energy: -353.858 Base-Backbone interact. energy: -1.080 local terms energy: -353.748781 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -81.120 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -109.568 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1151.733608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.733608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.169400 (E_RNA) where: Base-Base interactions energy: -787.610 where: short stacking energy: -340.424 Base-Backbone interact. energy: -1.068 local terms energy: -366.491469 where: bonds (distance) C4'-P energy: -75.438 bonds (distance) P-C4' energy: -73.340 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -101.395 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1025.458067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.458067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.424961 (E_RNA) where: Base-Base interactions energy: -713.380 where: short stacking energy: -313.718 Base-Backbone interact. energy: 5.562 local terms energy: -320.606935 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -70.354 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -84.380 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -917.766106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.766106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.678388 (E_RNA) where: Base-Base interactions energy: -658.892 where: short stacking energy: -272.962 Base-Backbone interact. energy: -0.374 local terms energy: -273.412034 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -70.351 Dist. restrs. and SS energy: 14.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -813.761111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.761111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.966184 (E_RNA) where: Base-Base interactions energy: -553.328 where: short stacking energy: -236.767 Base-Backbone interact. energy: -1.586 local terms energy: -280.052425 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 21.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1285.764767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.764767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.653816 (E_RNA) where: Base-Base interactions energy: -864.377 where: short stacking energy: -410.221 Base-Backbone interact. energy: -2.056 local terms energy: -422.221399 where: bonds (distance) C4'-P energy: -78.057 bonds (distance) P-C4' energy: -75.249 flat angles C4'-P-C4' energy: -84.630 flat angles P-C4'-P energy: -63.590 tors. eta vs tors. theta energy: -120.695 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1262.569009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.569009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.353221 (E_RNA) where: Base-Base interactions energy: -854.155 where: short stacking energy: -383.581 Base-Backbone interact. energy: -0.479 local terms energy: -409.718899 where: bonds (distance) C4'-P energy: -70.138 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -95.426 flat angles P-C4'-P energy: -58.779 tors. eta vs tors. theta energy: -114.074 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1228.536874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.536874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.535956 (E_RNA) where: Base-Base interactions energy: -826.730 where: short stacking energy: -368.982 Base-Backbone interact. energy: -0.314 local terms energy: -403.492353 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -78.214 flat angles C4'-P-C4' energy: -81.350 flat angles P-C4'-P energy: -55.612 tors. eta vs tors. theta energy: -117.134 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1212.029469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.029469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.027450 (E_RNA) where: Base-Base interactions energy: -833.882 where: short stacking energy: -382.308 Base-Backbone interact. energy: 0.055 local terms energy: -380.199559 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -73.018 flat angles C4'-P-C4' energy: -90.334 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -110.591 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1188.358619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.358619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.540952 (E_RNA) where: Base-Base interactions energy: -816.404 where: short stacking energy: -362.587 Base-Backbone interact. energy: 0.147 local terms energy: -376.283568 where: bonds (distance) C4'-P energy: -62.205 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -81.422 flat angles P-C4'-P energy: -57.280 tors. eta vs tors. theta energy: -112.484 Dist. restrs. and SS energy: 4.182 (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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1166.478031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.478031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.790699 (E_RNA) where: Base-Base interactions energy: -790.049 where: short stacking energy: -343.164 Base-Backbone interact. energy: 0.277 local terms energy: -381.018741 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -83.428 flat angles P-C4'-P energy: -56.927 tors. eta vs tors. theta energy: -111.576 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1124.587666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.587666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.554790 (E_RNA) where: Base-Base interactions energy: -775.330 where: short stacking energy: -343.796 Base-Backbone interact. energy: -0.529 local terms energy: -351.695908 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -65.125 flat angles C4'-P-C4' energy: -74.250 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -106.123 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1000.339233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.339233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.718885 (E_RNA) where: Base-Base interactions energy: -678.513 where: short stacking energy: -299.530 Base-Backbone interact. energy: -0.838 local terms energy: -325.367670 where: bonds (distance) C4'-P energy: -71.615 bonds (distance) P-C4' energy: -58.561 flat angles C4'-P-C4' energy: -72.030 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -83.111 Dist. restrs. and SS energy: 4.380 (S_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: 263 Temperature: 1.300000 Total energy: -987.973883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.973883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.684233 (E_RNA) where: Base-Base interactions energy: -669.527 where: short stacking energy: -290.557 Base-Backbone interact. energy: 1.007 local terms energy: -325.163775 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -68.389 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -55.111 tors. eta vs tors. theta energy: -83.651 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -848.787134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.787134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.792162 (E_RNA) where: Base-Base interactions energy: -588.214 where: short stacking energy: -255.736 Base-Backbone interact. energy: 2.839 local terms energy: -281.416774 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -64.366 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -65.135 Dist. restrs. and SS energy: 18.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1280.753124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.753124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.792331 (E_RNA) where: Base-Base interactions energy: -861.360 where: short stacking energy: -380.252 Base-Backbone interact. energy: -1.485 local terms energy: -419.947779 where: bonds (distance) C4'-P energy: -78.208 bonds (distance) P-C4' energy: -76.934 flat angles C4'-P-C4' energy: -86.283 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -121.593 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1256.924764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.924764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.575730 (E_RNA) where: Base-Base interactions energy: -858.213 where: short stacking energy: -394.517 Base-Backbone interact. energy: -1.419 local terms energy: -399.943625 where: bonds (distance) C4'-P energy: -74.157 bonds (distance) P-C4' energy: -80.220 flat angles C4'-P-C4' energy: -86.193 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -106.940 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1240.855718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.855718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.458000 (E_RNA) where: Base-Base interactions energy: -838.907 where: short stacking energy: -380.822 Base-Backbone interact. energy: -1.900 local terms energy: -402.651336 where: bonds (distance) C4'-P energy: -75.100 bonds (distance) P-C4' energy: -72.858 flat angles C4'-P-C4' energy: -84.914 flat angles P-C4'-P energy: -53.168 tors. eta vs tors. theta energy: -116.611 Dist. restrs. and SS energy: 2.602 (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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1210.928880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.928880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.195250 (E_RNA) where: Base-Base interactions energy: -849.118 where: short stacking energy: -372.626 Base-Backbone interact. energy: -0.078 local terms energy: -363.999120 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -111.222 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1189.023291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.023291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.178468 (E_RNA) where: Base-Base interactions energy: -812.439 where: short stacking energy: -345.932 Base-Backbone interact. energy: -1.924 local terms energy: -376.815643 where: bonds (distance) C4'-P energy: -66.612 bonds (distance) P-C4' energy: -70.647 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -56.218 tors. eta vs tors. theta energy: -102.832 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1127.052894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.052894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.214566 (E_RNA) where: Base-Base interactions energy: -774.476 where: short stacking energy: -331.867 Base-Backbone interact. energy: -1.582 local terms energy: -354.156476 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -71.270 flat angles P-C4'-P energy: -56.495 tors. eta vs tors. theta energy: -104.677 Dist. restrs. and SS energy: 3.162 (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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1120.739221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.824721 (E_RNA) where: Base-Base interactions energy: -777.947 where: short stacking energy: -347.670 Base-Backbone interact. energy: -1.171 local terms energy: -343.707363 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -68.108 flat angles C4'-P-C4' energy: -73.648 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -105.850 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -988.459447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.459447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.763565 (E_RNA) where: Base-Base interactions energy: -658.241 where: short stacking energy: -284.011 Base-Backbone interact. energy: 0.513 local terms energy: -344.036105 where: bonds (distance) C4'-P energy: -74.496 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -73.098 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -80.499 Dist. restrs. and SS energy: 13.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -965.179195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.179195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.119063 (E_RNA) where: Base-Base interactions energy: -672.537 where: short stacking energy: -277.235 Base-Backbone interact. energy: -0.663 local terms energy: -299.919377 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -841.992563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.992563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.510428 (E_RNA) where: Base-Base interactions energy: -563.800 where: short stacking energy: -240.908 Base-Backbone interact. energy: -0.255 local terms energy: -298.455230 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: 20.518 (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: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1279.223759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.223759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.336467 (E_RNA) where: Base-Base interactions energy: -855.776 where: short stacking energy: -399.135 Base-Backbone interact. energy: -0.267 local terms energy: -425.293376 where: bonds (distance) C4'-P energy: -78.038 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -91.671 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -120.921 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1266.861676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.861676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.709918 (E_RNA) where: Base-Base interactions energy: -850.134 where: short stacking energy: -380.963 Base-Backbone interact. energy: -1.250 local terms energy: -417.325645 where: bonds (distance) C4'-P energy: -68.489 bonds (distance) P-C4' energy: -72.926 flat angles C4'-P-C4' energy: -91.396 flat angles P-C4'-P energy: -65.870 tors. eta vs tors. theta energy: -118.645 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1235.889648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.889648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.966197 (E_RNA) where: Base-Base interactions energy: -843.897 where: short stacking energy: -378.103 Base-Backbone interact. energy: -0.334 local terms energy: -394.735199 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -77.583 flat angles C4'-P-C4' energy: -83.018 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -121.360 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1212.527360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.527360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.139054 (E_RNA) where: Base-Base interactions energy: -831.816 where: short stacking energy: -367.089 Base-Backbone interact. energy: 1.943 local terms energy: -386.265440 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -80.666 flat angles P-C4'-P energy: -60.486 tors. eta vs tors. theta energy: -119.143 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1178.374042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.374042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.980597 (E_RNA) where: Base-Base interactions energy: -815.238 where: short stacking energy: -337.706 Base-Backbone interact. energy: -0.384 local terms energy: -365.358415 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -75.675 flat angles C4'-P-C4' energy: -76.349 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -108.046 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1139.238610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.238610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.888780 (E_RNA) where: Base-Base interactions energy: -781.794 where: short stacking energy: -350.080 Base-Backbone interact. energy: 1.266 local terms energy: -360.360913 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -65.609 flat angles C4'-P-C4' energy: -77.442 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -109.253 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1104.658928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.658928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.388787 (E_RNA) where: Base-Base interactions energy: -758.305 where: short stacking energy: -321.306 Base-Backbone interact. energy: -0.457 local terms energy: -348.627028 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -66.550 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -111.262 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1014.610537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.610537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.806690 (E_RNA) where: Base-Base interactions energy: -726.341 where: short stacking energy: -302.374 Base-Backbone interact. energy: -2.593 local terms energy: -291.873482 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -84.946 Dist. restrs. and SS energy: 6.196 (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: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -991.569201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.569201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.000901 (E_RNA) where: Base-Base interactions energy: -705.705 where: short stacking energy: -296.575 Base-Backbone interact. energy: 4.847 local terms energy: -301.142669 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -71.151 flat angles P-C4'-P energy: -53.263 tors. eta vs tors. theta energy: -76.477 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -842.314251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.314251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.110615 (E_RNA) where: Base-Base interactions energy: -586.690 where: short stacking energy: -227.301 Base-Backbone interact. energy: 0.286 local terms energy: -270.706421 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -77.107 Dist. restrs. and SS energy: 14.796 (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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1287.691928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.691928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.808218 (E_RNA) where: Base-Base interactions energy: -871.852 where: short stacking energy: -398.632 Base-Backbone interact. energy: -2.650 local terms energy: -415.306677 where: bonds (distance) C4'-P energy: -72.284 bonds (distance) P-C4' energy: -78.340 flat angles C4'-P-C4' energy: -83.305 flat angles P-C4'-P energy: -63.367 tors. eta vs tors. theta energy: -118.010 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1256.583792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.583792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.390680 (E_RNA) where: Base-Base interactions energy: -864.596 where: short stacking energy: -387.833 Base-Backbone interact. energy: -0.126 local terms energy: -393.668093 where: bonds (distance) C4'-P energy: -74.477 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -78.743 flat angles P-C4'-P energy: -56.206 tors. eta vs tors. theta energy: -122.091 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1245.578458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.578458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.454522 (E_RNA) where: Base-Base interactions energy: -843.806 where: short stacking energy: -365.209 Base-Backbone interact. energy: -0.583 local terms energy: -405.065690 where: bonds (distance) C4'-P energy: -82.598 bonds (distance) P-C4' energy: -79.795 flat angles C4'-P-C4' energy: -79.064 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -110.662 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1206.540097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.540097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.256424 (E_RNA) where: Base-Base interactions energy: -834.386 where: short stacking energy: -365.239 Base-Backbone interact. energy: 0.189 local terms energy: -375.058687 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -75.245 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -109.462 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1196.830440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.830440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.830275 (E_RNA) where: Base-Base interactions energy: -810.734 where: short stacking energy: -349.334 Base-Backbone interact. energy: -0.029 local terms energy: -389.067309 where: bonds (distance) C4'-P energy: -76.694 bonds (distance) P-C4' energy: -70.418 flat angles C4'-P-C4' energy: -80.428 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -104.740 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1151.765899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.765899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.913313 (E_RNA) where: Base-Base interactions energy: -805.073 where: short stacking energy: -348.242 Base-Backbone interact. energy: -0.106 local terms energy: -348.734478 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -80.641 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -108.963 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1055.407788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.407788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.236563 (E_RNA) where: Base-Base interactions energy: -744.625 where: short stacking energy: -330.415 Base-Backbone interact. energy: -0.854 local terms energy: -320.757334 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -75.768 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -86.093 Dist. restrs. and SS energy: 10.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1058.937302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.937302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.665519 (E_RNA) where: Base-Base interactions energy: -718.172 where: short stacking energy: -314.362 Base-Backbone interact. energy: 3.046 local terms energy: -347.539639 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -72.026 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -98.989 Dist. restrs. and SS energy: 3.728 (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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -963.593147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.593147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.296753 (E_RNA) where: Base-Base interactions energy: -659.551 where: short stacking energy: -265.601 Base-Backbone interact. energy: -0.603 local terms energy: -314.142445 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -70.235 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -74.059 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -833.243438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.243438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.632846 (E_RNA) where: Base-Base interactions energy: -558.104 where: short stacking energy: -243.849 Base-Backbone interact. energy: -1.215 local terms energy: -287.313204 where: bonds (distance) C4'-P energy: -60.028 bonds (distance) P-C4' energy: -70.959 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: 13.389 (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: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1271.493041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.493041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.802482 (E_RNA) where: Base-Base interactions energy: -855.657 where: short stacking energy: -368.086 Base-Backbone interact. energy: -1.305 local terms energy: -416.840581 where: bonds (distance) C4'-P energy: -82.012 bonds (distance) P-C4' energy: -78.990 flat angles C4'-P-C4' energy: -81.137 flat angles P-C4'-P energy: -60.733 tors. eta vs tors. theta energy: -113.969 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1262.838557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.838557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.993746 (E_RNA) where: Base-Base interactions energy: -856.288 where: short stacking energy: -383.089 Base-Backbone interact. energy: 0.056 local terms energy: -408.762672 where: bonds (distance) C4'-P energy: -78.846 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -56.867 tors. eta vs tors. theta energy: -118.637 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1252.314053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.314053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.414161 (E_RNA) where: Base-Base interactions energy: -859.488 where: short stacking energy: -388.815 Base-Backbone interact. energy: -0.864 local terms energy: -395.062328 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -67.972 flat angles C4'-P-C4' energy: -85.064 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -117.244 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1201.774508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.774508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.507071 (E_RNA) where: Base-Base interactions energy: -826.438 where: short stacking energy: -376.247 Base-Backbone interact. energy: -1.979 local terms energy: -376.090509 where: bonds (distance) C4'-P energy: -68.169 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -81.710 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -113.097 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1185.903914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.903914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.005827 (E_RNA) where: Base-Base interactions energy: -825.186 where: short stacking energy: -377.156 Base-Backbone interact. energy: -0.189 local terms energy: -362.630845 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -82.247 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -111.575 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1143.788799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.788799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.086841 (E_RNA) where: Base-Base interactions energy: -790.674 where: short stacking energy: -341.007 Base-Backbone interact. energy: -1.859 local terms energy: -353.554616 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -76.476 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -107.935 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1084.577991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.577991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.071682 (E_RNA) where: Base-Base interactions energy: -743.010 where: short stacking energy: -321.451 Base-Backbone interact. energy: -1.882 local terms energy: -342.178880 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -69.966 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -60.861 tors. eta vs tors. theta energy: -89.394 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1081.132484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.132484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.348324 (E_RNA) where: Base-Base interactions energy: -734.504 where: short stacking energy: -316.363 Base-Backbone interact. energy: -0.987 local terms energy: -348.857064 where: bonds (distance) C4'-P energy: -69.141 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -73.680 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -95.524 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -931.336853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.336853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.387771 (E_RNA) where: Base-Base interactions energy: -653.765 where: short stacking energy: -270.336 Base-Backbone interact. energy: 1.746 local terms energy: -285.368726 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -839.240968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.240968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.751094 (E_RNA) where: Base-Base interactions energy: -574.033 where: short stacking energy: -252.621 Base-Backbone interact. energy: -1.471 local terms energy: -277.247197 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -74.812 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: 13.510 (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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1284.755751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.755751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.171544 (E_RNA) where: Base-Base interactions energy: -895.949 where: short stacking energy: -406.914 Base-Backbone interact. energy: -0.651 local terms energy: -390.571818 where: bonds (distance) C4'-P energy: -64.271 bonds (distance) P-C4' energy: -71.363 flat angles C4'-P-C4' energy: -80.695 flat angles P-C4'-P energy: -56.088 tors. eta vs tors. theta energy: -118.155 Dist. restrs. and SS energy: 2.416 (S_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: 268 Temperature: 0.950000 Total energy: -1257.345787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.345787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.996492 (E_RNA) where: Base-Base interactions energy: -852.865 where: short stacking energy: -388.036 Base-Backbone interact. energy: -0.843 local terms energy: -406.289126 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -73.900 flat angles C4'-P-C4' energy: -88.714 flat angles P-C4'-P energy: -59.559 tors. eta vs tors. theta energy: -115.659 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1236.003852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.003852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.723272 (E_RNA) where: Base-Base interactions energy: -828.564 where: short stacking energy: -345.588 Base-Backbone interact. energy: -1.212 local terms energy: -408.947526 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -81.261 flat angles C4'-P-C4' energy: -84.826 flat angles P-C4'-P energy: -67.160 tors. eta vs tors. theta energy: -108.689 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1196.142722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.142722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.785944 (E_RNA) where: Base-Base interactions energy: -808.809 where: short stacking energy: -363.454 Base-Backbone interact. energy: -1.730 local terms energy: -388.247695 where: bonds (distance) C4'-P energy: -66.615 bonds (distance) P-C4' energy: -70.543 flat angles C4'-P-C4' energy: -83.060 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -111.570 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1182.588275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.588275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.638844 (E_RNA) where: Base-Base interactions energy: -814.469 where: short stacking energy: -358.687 Base-Backbone interact. energy: -1.144 local terms energy: -370.026241 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -72.667 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -109.287 Dist. restrs. and SS energy: 3.051 (S_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: 268 Temperature: 1.150000 Total energy: -1165.335520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.335520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.839724 (E_RNA) where: Base-Base interactions energy: -800.258 where: short stacking energy: -352.567 Base-Backbone interact. energy: -0.133 local terms energy: -367.449117 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -82.747 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -106.038 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1115.069002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.069002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.610779 (E_RNA) where: Base-Base interactions energy: -748.742 where: short stacking energy: -328.263 Base-Backbone interact. energy: -0.368 local terms energy: -367.500570 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -82.523 flat angles C4'-P-C4' energy: -84.520 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -90.828 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1033.555696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.555696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.720949 (E_RNA) where: Base-Base interactions energy: -722.954 where: short stacking energy: -320.236 Base-Backbone interact. energy: 0.919 local terms energy: -315.686223 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -90.123 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -868.390541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.390541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.044015 (E_RNA) where: Base-Base interactions energy: -581.350 where: short stacking energy: -247.160 Base-Backbone interact. energy: 4.820 local terms energy: -299.514172 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -69.247 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -68.913 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -866.061325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.061325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.215908 (E_RNA) where: Base-Base interactions energy: -597.899 where: short stacking energy: -279.344 Base-Backbone interact. energy: -2.504 local terms energy: -281.812399 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -73.548 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -72.773 Dist. restrs. and SS energy: 16.155 (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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1281.617436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.617436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.956003 (E_RNA) where: Base-Base interactions energy: -887.033 where: short stacking energy: -397.400 Base-Backbone interact. energy: -0.024 local terms energy: -396.898771 where: bonds (distance) C4'-P energy: -67.044 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -89.888 flat angles P-C4'-P energy: -56.109 tors. eta vs tors. theta energy: -117.513 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1268.303289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.303289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.309007 (E_RNA) where: Base-Base interactions energy: -861.558 where: short stacking energy: -397.852 Base-Backbone interact. energy: -1.020 local terms energy: -408.731337 where: bonds (distance) C4'-P energy: -71.742 bonds (distance) P-C4' energy: -80.732 flat angles C4'-P-C4' energy: -81.837 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -122.633 Dist. restrs. and SS energy: 3.006 (S_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: 269 Temperature: 1.000000 Total energy: -1257.914873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.914873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.799101 (E_RNA) where: Base-Base interactions energy: -846.056 where: short stacking energy: -386.904 Base-Backbone interact. energy: -1.617 local terms energy: -414.126026 where: bonds (distance) C4'-P energy: -84.952 bonds (distance) P-C4' energy: -69.332 flat angles C4'-P-C4' energy: -82.880 flat angles P-C4'-P energy: -55.237 tors. eta vs tors. theta energy: -121.724 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1197.671261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.671261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.162307 (E_RNA) where: Base-Base interactions energy: -818.812 where: short stacking energy: -356.555 Base-Backbone interact. energy: -0.533 local terms energy: -382.817226 where: bonds (distance) C4'-P energy: -71.148 bonds (distance) P-C4' energy: -70.270 flat angles C4'-P-C4' energy: -81.947 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -113.033 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1173.699972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.699972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.106593 (E_RNA) where: Base-Base interactions energy: -803.034 where: short stacking energy: -340.199 Base-Backbone interact. energy: -0.520 local terms energy: -372.552602 where: bonds (distance) C4'-P energy: -74.037 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -83.697 flat angles P-C4'-P energy: -51.424 tors. eta vs tors. theta energy: -100.243 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1171.439547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.439547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.030411 (E_RNA) where: Base-Base interactions energy: -785.826 where: short stacking energy: -346.093 Base-Backbone interact. energy: -2.261 local terms energy: -384.943536 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -78.533 flat angles C4'-P-C4' energy: -83.630 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -110.804 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1128.930317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.930317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.554107 (E_RNA) where: Base-Base interactions energy: -773.845 where: short stacking energy: -348.143 Base-Backbone interact. energy: -1.653 local terms energy: -356.055648 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -70.255 flat angles P-C4'-P energy: -58.769 tors. eta vs tors. theta energy: -102.549 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1041.855862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.855862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.036315 (E_RNA) where: Base-Base interactions energy: -716.649 where: short stacking energy: -298.590 Base-Backbone interact. energy: -1.033 local terms energy: -327.353731 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -75.694 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: 3.180 (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: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -891.468947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.468947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.222191 (E_RNA) where: Base-Base interactions energy: -608.187 where: short stacking energy: -255.413 Base-Backbone interact. energy: 3.376 local terms energy: -297.410890 where: bonds (distance) C4'-P energy: -62.040 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: 10.753 (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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -858.045097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.045097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.911705 (E_RNA) where: Base-Base interactions energy: -626.476 where: short stacking energy: -244.247 Base-Backbone interact. energy: 0.608 local terms energy: -248.043425 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -68.825 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 15.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1285.492740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.492740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.031623 (E_RNA) where: Base-Base interactions energy: -862.890 where: short stacking energy: -398.946 Base-Backbone interact. energy: -2.421 local terms energy: -422.721122 where: bonds (distance) C4'-P energy: -70.895 bonds (distance) P-C4' energy: -83.177 flat angles C4'-P-C4' energy: -84.912 flat angles P-C4'-P energy: -59.995 tors. eta vs tors. theta energy: -123.741 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1263.804978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.804978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.080173 (E_RNA) where: Base-Base interactions energy: -865.862 where: short stacking energy: -387.052 Base-Backbone interact. energy: -0.129 local terms energy: -400.088860 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -84.665 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -122.705 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1247.303392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.303392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.678298 (E_RNA) where: Base-Base interactions energy: -857.981 where: short stacking energy: -388.573 Base-Backbone interact. energy: -1.771 local terms energy: -389.925673 where: bonds (distance) C4'-P energy: -69.592 bonds (distance) P-C4' energy: -72.096 flat angles C4'-P-C4' energy: -79.220 flat angles P-C4'-P energy: -54.416 tors. eta vs tors. theta energy: -114.602 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1220.068887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.068887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.880473 (E_RNA) where: Base-Base interactions energy: -844.918 where: short stacking energy: -382.322 Base-Backbone interact. energy: -0.403 local terms energy: -376.559627 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -67.406 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -57.142 tors. eta vs tors. theta energy: -114.218 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1188.758224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.758224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.946837 (E_RNA) where: Base-Base interactions energy: -805.178 where: short stacking energy: -368.354 Base-Backbone interact. energy: -0.495 local terms energy: -385.273697 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -81.522 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -108.312 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1172.158905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.158905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.744625 (E_RNA) where: Base-Base interactions energy: -808.236 where: short stacking energy: -350.212 Base-Backbone interact. energy: 1.638 local terms energy: -369.146601 where: bonds (distance) C4'-P energy: -69.240 bonds (distance) P-C4' energy: -64.492 flat angles C4'-P-C4' energy: -72.567 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -108.145 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1114.811898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.811898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.430926 (E_RNA) where: Base-Base interactions energy: -768.623 where: short stacking energy: -331.083 Base-Backbone interact. energy: -0.382 local terms energy: -347.425968 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -73.106 flat angles C4'-P-C4' energy: -81.141 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -97.170 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1034.298027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.298027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.300121 (E_RNA) where: Base-Base interactions energy: -691.240 where: short stacking energy: -292.454 Base-Backbone interact. energy: -2.590 local terms energy: -347.469708 where: bonds (distance) C4'-P energy: -63.214 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -78.420 flat angles P-C4'-P energy: -46.913 tors. eta vs tors. theta energy: -93.335 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -927.860734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.860734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.989044 (E_RNA) where: Base-Base interactions energy: -620.195 where: short stacking energy: -280.529 Base-Backbone interact. energy: -0.515 local terms energy: -315.279095 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -70.662 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -75.862 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -804.215914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.215914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.731733 (E_RNA) where: Base-Base interactions energy: -562.844 where: short stacking energy: -250.267 Base-Backbone interact. energy: -0.004 local terms energy: -255.884410 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -72.344 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 14.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1271.389990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.389990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.465912 (E_RNA) where: Base-Base interactions energy: -866.702 where: short stacking energy: -387.558 Base-Backbone interact. energy: -2.286 local terms energy: -404.478090 where: bonds (distance) C4'-P energy: -70.490 bonds (distance) P-C4' energy: -80.971 flat angles C4'-P-C4' energy: -77.668 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -118.402 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1270.540444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.540444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.522009 (E_RNA) where: Base-Base interactions energy: -878.787 where: short stacking energy: -399.375 Base-Backbone interact. energy: -1.687 local terms energy: -392.047944 where: bonds (distance) C4'-P energy: -63.647 bonds (distance) P-C4' energy: -75.629 flat angles C4'-P-C4' energy: -83.144 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -117.426 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1235.892388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.892388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.881949 (E_RNA) where: Base-Base interactions energy: -854.492 where: short stacking energy: -375.467 Base-Backbone interact. energy: -1.278 local terms energy: -382.112030 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -81.611 flat angles P-C4'-P energy: -59.732 tors. eta vs tors. theta energy: -120.912 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1211.474163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.474163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.969446 (E_RNA) where: Base-Base interactions energy: -824.496 where: short stacking energy: -368.824 Base-Backbone interact. energy: -1.208 local terms energy: -388.265809 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -73.351 flat angles C4'-P-C4' energy: -88.962 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -113.223 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1185.831661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.831661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.725810 (E_RNA) where: Base-Base interactions energy: -803.903 where: short stacking energy: -350.277 Base-Backbone interact. energy: -0.485 local terms energy: -384.337720 where: bonds (distance) C4'-P energy: -74.510 bonds (distance) P-C4' energy: -68.298 flat angles C4'-P-C4' energy: -75.079 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -116.609 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1157.918051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.918051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.067037 (E_RNA) where: Base-Base interactions energy: -803.397 where: short stacking energy: -345.121 Base-Backbone interact. energy: -0.348 local terms energy: -356.322388 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -81.026 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -109.595 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1140.519812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.519812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.904091 (E_RNA) where: Base-Base interactions energy: -783.153 where: short stacking energy: -334.387 Base-Backbone interact. energy: -0.449 local terms energy: -360.302897 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -72.255 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -53.432 tors. eta vs tors. theta energy: -109.753 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1026.189935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.189935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.570217 (E_RNA) where: Base-Base interactions energy: -693.522 where: short stacking energy: -285.243 Base-Backbone interact. energy: 1.006 local terms energy: -340.054504 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -73.262 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -87.668 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -940.908970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.908970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.092239 (E_RNA) where: Base-Base interactions energy: -646.403 where: short stacking energy: -272.124 Base-Backbone interact. energy: 5.464 local terms energy: -310.153084 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -77.029 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -860.056377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.056377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.024875 (E_RNA) where: Base-Base interactions energy: -596.639 where: short stacking energy: -255.088 Base-Backbone interact. energy: -2.878 local terms energy: -271.507069 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: 10.968 (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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1301.759227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.759227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.575025 (E_RNA) where: Base-Base interactions energy: -888.726 where: short stacking energy: -411.792 Base-Backbone interact. energy: -0.562 local terms energy: -415.287045 where: bonds (distance) C4'-P energy: -74.929 bonds (distance) P-C4' energy: -77.301 flat angles C4'-P-C4' energy: -81.967 flat angles P-C4'-P energy: -63.977 tors. eta vs tors. theta energy: -117.113 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1258.993232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.993232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.337738 (E_RNA) where: Base-Base interactions energy: -845.914 where: short stacking energy: -377.806 Base-Backbone interact. energy: -1.806 local terms energy: -413.618218 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -76.762 flat angles C4'-P-C4' energy: -83.508 flat angles P-C4'-P energy: -61.967 tors. eta vs tors. theta energy: -115.371 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1238.955238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.955238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.318682 (E_RNA) where: Base-Base interactions energy: -854.994 where: short stacking energy: -380.420 Base-Backbone interact. energy: -0.662 local terms energy: -385.662592 where: bonds (distance) C4'-P energy: -67.291 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -80.104 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -119.215 Dist. restrs. and SS energy: 2.363 (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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1202.794259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.794259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.402194 (E_RNA) where: Base-Base interactions energy: -840.123 where: short stacking energy: -355.034 Base-Backbone interact. energy: 0.231 local terms energy: -365.510090 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -67.933 flat angles C4'-P-C4' energy: -75.144 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -104.839 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1189.108719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.108719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.183552 (E_RNA) where: Base-Base interactions energy: -807.607 where: short stacking energy: -366.486 Base-Backbone interact. energy: -0.625 local terms energy: -383.950863 where: bonds (distance) C4'-P energy: -70.594 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -79.549 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -110.725 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1152.874457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.874457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.256299 (E_RNA) where: Base-Base interactions energy: -786.828 where: short stacking energy: -349.120 Base-Backbone interact. energy: -0.318 local terms energy: -370.110396 where: bonds (distance) C4'-P energy: -64.083 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -80.601 flat angles P-C4'-P energy: -52.810 tors. eta vs tors. theta energy: -112.152 Dist. restrs. and SS energy: 4.382 (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: 272 Temperature: 1.200000 Total energy: -1139.311898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.311898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.428067 (E_RNA) where: Base-Base interactions energy: -790.525 where: short stacking energy: -350.742 Base-Backbone interact. energy: -1.500 local terms energy: -350.402558 where: bonds (distance) C4'-P energy: -62.035 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -79.049 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -107.456 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1063.344415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.344415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.799217 (E_RNA) where: Base-Base interactions energy: -725.996 where: short stacking energy: -322.950 Base-Backbone interact. energy: -0.274 local terms energy: -344.528360 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -63.060 flat angles C4'-P-C4' energy: -74.028 flat angles P-C4'-P energy: -52.853 tors. eta vs tors. theta energy: -98.590 Dist. restrs. and SS energy: 7.455 (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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -899.948909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.948909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.009084 (E_RNA) where: Base-Base interactions energy: -622.743 where: short stacking energy: -266.021 Base-Backbone interact. energy: 0.213 local terms energy: -293.479012 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: 16.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -907.835667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.835667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.643709 (E_RNA) where: Base-Base interactions energy: -622.774 where: short stacking energy: -265.870 Base-Backbone interact. energy: -1.239 local terms energy: -292.630997 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -63.956 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -70.510 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1295.204156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.204156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.646367 (E_RNA) where: Base-Base interactions energy: -875.459 where: short stacking energy: -390.591 Base-Backbone interact. energy: -1.141 local terms energy: -421.046319 where: bonds (distance) C4'-P energy: -69.270 bonds (distance) P-C4' energy: -75.269 flat angles C4'-P-C4' energy: -87.759 flat angles P-C4'-P energy: -61.027 tors. eta vs tors. theta energy: -127.722 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1249.956396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.956396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.363915 (E_RNA) where: Base-Base interactions energy: -850.441 where: short stacking energy: -374.837 Base-Backbone interact. energy: -1.155 local terms energy: -401.768372 where: bonds (distance) C4'-P energy: -68.446 bonds (distance) P-C4' energy: -71.023 flat angles C4'-P-C4' energy: -85.717 flat angles P-C4'-P energy: -61.693 tors. eta vs tors. theta energy: -114.890 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1220.479633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.479633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.410791 (E_RNA) where: Base-Base interactions energy: -841.590 where: short stacking energy: -365.815 Base-Backbone interact. energy: 0.730 local terms energy: -383.550689 where: bonds (distance) C4'-P energy: -70.469 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -114.892 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1205.938871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.938871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.843096 (E_RNA) where: Base-Base interactions energy: -817.462 where: short stacking energy: -355.661 Base-Backbone interact. energy: -0.772 local terms energy: -390.609329 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -71.237 flat angles C4'-P-C4' energy: -81.799 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -114.284 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1190.983503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.983503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.805822 (E_RNA) where: Base-Base interactions energy: -813.078 where: short stacking energy: -367.792 Base-Backbone interact. energy: 1.277 local terms energy: -382.005681 where: bonds (distance) C4'-P energy: -67.953 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -81.485 flat angles P-C4'-P energy: -54.094 tors. eta vs tors. theta energy: -108.704 Dist. restrs. and SS energy: 2.822 (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: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1164.539122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.539122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.123922 (E_RNA) where: Base-Base interactions energy: -780.569 where: short stacking energy: -348.971 Base-Backbone interact. energy: 0.138 local terms energy: -386.693186 where: bonds (distance) C4'-P energy: -74.419 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -81.192 flat angles P-C4'-P energy: -54.593 tors. eta vs tors. theta energy: -107.761 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1089.544485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.544485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.577596 (E_RNA) where: Base-Base interactions energy: -742.534 where: short stacking energy: -323.217 Base-Backbone interact. energy: -0.588 local terms energy: -348.456223 where: bonds (distance) C4'-P energy: -64.511 bonds (distance) P-C4' energy: -69.288 flat angles C4'-P-C4' energy: -79.980 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -89.245 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1030.093003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.093003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.689744 (E_RNA) where: Base-Base interactions energy: -714.104 where: short stacking energy: -288.906 Base-Backbone interact. energy: 0.429 local terms energy: -319.014899 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -64.321 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -88.294 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -880.171877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.171877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.008906 (E_RNA) where: Base-Base interactions energy: -593.031 where: short stacking energy: -252.785 Base-Backbone interact. energy: -3.197 local terms energy: -300.780475 where: bonds (distance) C4'-P energy: -64.081 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -80.257 Dist. restrs. and SS energy: 16.837 (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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -910.079387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.079387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.928961 (E_RNA) where: Base-Base interactions energy: -624.099 where: short stacking energy: -253.716 Base-Backbone interact. energy: -1.944 local terms energy: -292.886074 where: bonds (distance) C4'-P energy: -62.341 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -71.760 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 8.850 (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: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1297.849317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.849317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.438790 (E_RNA) where: Base-Base interactions energy: -871.207 where: short stacking energy: -397.224 Base-Backbone interact. energy: -1.041 local terms energy: -427.191148 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -87.296 flat angles P-C4'-P energy: -64.769 tors. eta vs tors. theta energy: -121.365 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1260.993182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.993182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.889504 (E_RNA) where: Base-Base interactions energy: -867.396 where: short stacking energy: -374.385 Base-Backbone interact. energy: -2.531 local terms energy: -393.962352 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -63.192 flat angles C4'-P-C4' energy: -84.786 flat angles P-C4'-P energy: -65.989 tors. eta vs tors. theta energy: -115.940 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1233.366263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.366263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.101679 (E_RNA) where: Base-Base interactions energy: -848.556 where: short stacking energy: -368.786 Base-Backbone interact. energy: -0.453 local terms energy: -387.092330 where: bonds (distance) C4'-P energy: -70.077 bonds (distance) P-C4' energy: -71.826 flat angles C4'-P-C4' energy: -80.966 flat angles P-C4'-P energy: -50.716 tors. eta vs tors. theta energy: -113.507 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1226.579007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.579007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.460093 (E_RNA) where: Base-Base interactions energy: -837.024 where: short stacking energy: -375.728 Base-Backbone interact. energy: -1.232 local terms energy: -392.204676 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -70.340 flat angles C4'-P-C4' energy: -88.880 flat angles P-C4'-P energy: -53.100 tors. eta vs tors. theta energy: -116.014 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1170.858029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.858029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.314526 (E_RNA) where: Base-Base interactions energy: -800.123 where: short stacking energy: -343.417 Base-Backbone interact. energy: -1.444 local terms energy: -371.747538 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -57.288 tors. eta vs tors. theta energy: -102.929 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1178.995713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.995713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.205824 (E_RNA) where: Base-Base interactions energy: -780.561 where: short stacking energy: -338.682 Base-Backbone interact. energy: -1.780 local terms energy: -398.864900 where: bonds (distance) C4'-P energy: -74.351 bonds (distance) P-C4' energy: -71.334 flat angles C4'-P-C4' energy: -82.034 flat angles P-C4'-P energy: -55.478 tors. eta vs tors. theta energy: -115.668 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1138.050586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.050586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.925739 (E_RNA) where: Base-Base interactions energy: -793.758 where: short stacking energy: -340.114 Base-Backbone interact. energy: 1.395 local terms energy: -347.563322 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -109.129 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1042.447103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.447103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.137913 (E_RNA) where: Base-Base interactions energy: -733.607 where: short stacking energy: -315.624 Base-Backbone interact. energy: -1.510 local terms energy: -311.021484 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -46.281 tors. eta vs tors. theta energy: -84.759 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -914.465280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.465280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.516706 (E_RNA) where: Base-Base interactions energy: -632.424 where: short stacking energy: -272.279 Base-Backbone interact. energy: -0.605 local terms energy: -293.486992 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: 12.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -872.828429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.828429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.930548 (E_RNA) where: Base-Base interactions energy: -620.297 where: short stacking energy: -268.209 Base-Backbone interact. energy: -1.334 local terms energy: -263.299515 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 12.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1298.998538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.998538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.142328 (E_RNA) where: Base-Base interactions energy: -884.317 where: short stacking energy: -399.157 Base-Backbone interact. energy: -0.658 local terms energy: -416.167220 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -79.201 flat angles C4'-P-C4' energy: -89.660 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -119.736 Dist. restrs. and SS energy: 2.144 (S_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: 275 Temperature: 0.950000 Total energy: -1256.304502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.304502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.037305 (E_RNA) where: Base-Base interactions energy: -852.367 where: short stacking energy: -387.635 Base-Backbone interact. energy: 0.022 local terms energy: -406.692301 where: bonds (distance) C4'-P energy: -65.691 bonds (distance) P-C4' energy: -76.568 flat angles C4'-P-C4' energy: -88.404 flat angles P-C4'-P energy: -57.918 tors. eta vs tors. theta energy: -118.111 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1226.960033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.960033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.354068 (E_RNA) where: Base-Base interactions energy: -834.636 where: short stacking energy: -374.340 Base-Backbone interact. energy: -1.591 local terms energy: -393.126601 where: bonds (distance) C4'-P energy: -63.847 bonds (distance) P-C4' energy: -73.660 flat angles C4'-P-C4' energy: -83.299 flat angles P-C4'-P energy: -62.047 tors. eta vs tors. theta energy: -110.274 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1193.563709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.563709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.201404 (E_RNA) where: Base-Base interactions energy: -812.176 where: short stacking energy: -373.719 Base-Backbone interact. energy: -0.032 local terms energy: -384.992922 where: bonds (distance) C4'-P energy: -79.837 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -80.550 flat angles P-C4'-P energy: -51.471 tors. eta vs tors. theta energy: -112.884 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1172.809286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.809286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.744172 (E_RNA) where: Base-Base interactions energy: -805.905 where: short stacking energy: -356.182 Base-Backbone interact. energy: -0.257 local terms energy: -368.582373 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -78.944 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -103.612 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1165.687469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.687469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.857115 (E_RNA) where: Base-Base interactions energy: -805.647 where: short stacking energy: -333.001 Base-Backbone interact. energy: -1.280 local terms energy: -360.930520 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -84.523 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -105.010 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1119.106199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.106199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.341124 (E_RNA) where: Base-Base interactions energy: -772.810 where: short stacking energy: -322.765 Base-Backbone interact. energy: -1.098 local terms energy: -349.433123 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -64.084 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -51.956 tors. eta vs tors. theta energy: -100.948 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1029.063569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.063569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.018760 (E_RNA) where: Base-Base interactions energy: -713.191 where: short stacking energy: -301.801 Base-Backbone interact. energy: -0.440 local terms energy: -318.387025 where: bonds (distance) C4'-P energy: -63.318 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -75.584 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -81.662 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -943.819661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.819661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.818236 (E_RNA) where: Base-Base interactions energy: -684.518 where: short stacking energy: -284.838 Base-Backbone interact. energy: -0.848 local terms energy: -267.452046 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -914.594522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.594522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.120929 (E_RNA) where: Base-Base interactions energy: -631.864 where: short stacking energy: -275.580 Base-Backbone interact. energy: -0.576 local terms energy: -291.681555 where: bonds (distance) C4'-P energy: -63.798 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -70.635 Dist. restrs. and SS energy: 9.526 (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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1306.436649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.436649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.065750 (E_RNA) where: Base-Base interactions energy: -889.840 where: short stacking energy: -396.017 Base-Backbone interact. energy: 0.541 local terms energy: -419.766410 where: bonds (distance) C4'-P energy: -77.251 bonds (distance) P-C4' energy: -73.799 flat angles C4'-P-C4' energy: -90.665 flat angles P-C4'-P energy: -59.433 tors. eta vs tors. theta energy: -118.618 Dist. restrs. and SS energy: 2.629 (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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1291.921034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.921034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.769956 (E_RNA) where: Base-Base interactions energy: -883.650 where: short stacking energy: -398.015 Base-Backbone interact. energy: -1.241 local terms energy: -408.879052 where: bonds (distance) C4'-P energy: -68.938 bonds (distance) P-C4' energy: -70.311 flat angles C4'-P-C4' energy: -86.425 flat angles P-C4'-P energy: -63.627 tors. eta vs tors. theta energy: -119.578 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1247.031637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.031637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.499073 (E_RNA) where: Base-Base interactions energy: -841.023 where: short stacking energy: -375.825 Base-Backbone interact. energy: -0.518 local terms energy: -406.958336 where: bonds (distance) C4'-P energy: -77.268 bonds (distance) P-C4' energy: -72.850 flat angles C4'-P-C4' energy: -85.477 flat angles P-C4'-P energy: -53.982 tors. eta vs tors. theta energy: -117.381 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1204.327407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.327407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.634582 (E_RNA) where: Base-Base interactions energy: -816.835 where: short stacking energy: -354.630 Base-Backbone interact. energy: 5.054 local terms energy: -394.852987 where: bonds (distance) C4'-P energy: -69.838 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -62.185 tors. eta vs tors. theta energy: -112.338 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1188.609764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.609764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.794782 (E_RNA) where: Base-Base interactions energy: -813.967 where: short stacking energy: -358.352 Base-Backbone interact. energy: -0.469 local terms energy: -376.359310 where: bonds (distance) C4'-P energy: -70.688 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -85.228 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -106.731 Dist. restrs. and SS energy: 2.185 (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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1173.599384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.599384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.515478 (E_RNA) where: Base-Base interactions energy: -799.742 where: short stacking energy: -347.304 Base-Backbone interact. energy: 3.229 local terms energy: -379.002092 where: bonds (distance) C4'-P energy: -67.285 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -82.228 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -106.818 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1101.889734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.889734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.774556 (E_RNA) where: Base-Base interactions energy: -754.344 where: short stacking energy: -318.939 Base-Backbone interact. energy: -1.838 local terms energy: -348.591725 where: bonds (distance) C4'-P energy: -71.166 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -74.577 flat angles P-C4'-P energy: -50.539 tors. eta vs tors. theta energy: -96.627 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1014.098333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.098333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.817336 (E_RNA) where: Base-Base interactions energy: -704.437 where: short stacking energy: -304.560 Base-Backbone interact. energy: 0.170 local terms energy: -316.551182 where: bonds (distance) C4'-P energy: -63.190 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -87.289 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -958.222144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.222144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.492817 (E_RNA) where: Base-Base interactions energy: -664.487 where: short stacking energy: -269.943 Base-Backbone interact. energy: -1.182 local terms energy: -299.823543 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -80.736 Dist. restrs. and SS energy: 7.271 (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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -903.305359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.305359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.404649 (E_RNA) where: Base-Base interactions energy: -614.921 where: short stacking energy: -273.101 Base-Backbone interact. energy: -0.494 local terms energy: -296.989596 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -79.514 Dist. restrs. and SS energy: 9.099 (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: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1267.928215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.928215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.884714 (E_RNA) where: Base-Base interactions energy: -867.764 where: short stacking energy: -380.196 Base-Backbone interact. energy: -2.204 local terms energy: -399.916085 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -79.014 flat angles C4'-P-C4' energy: -82.475 flat angles P-C4'-P energy: -54.261 tors. eta vs tors. theta energy: -120.489 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1286.397247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.397247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.138604 (E_RNA) where: Base-Base interactions energy: -871.755 where: short stacking energy: -397.149 Base-Backbone interact. energy: 0.034 local terms energy: -417.417994 where: bonds (distance) C4'-P energy: -71.918 bonds (distance) P-C4' energy: -74.273 flat angles C4'-P-C4' energy: -85.254 flat angles P-C4'-P energy: -63.432 tors. eta vs tors. theta energy: -122.541 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1229.755955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.755955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.764618 (E_RNA) where: Base-Base interactions energy: -837.086 where: short stacking energy: -370.146 Base-Backbone interact. energy: -0.645 local terms energy: -394.034216 where: bonds (distance) C4'-P energy: -69.786 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -84.482 flat angles P-C4'-P energy: -55.131 tors. eta vs tors. theta energy: -116.426 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1205.036695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.036695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.061692 (E_RNA) where: Base-Base interactions energy: -811.318 where: short stacking energy: -363.765 Base-Backbone interact. energy: -0.208 local terms energy: -396.536350 where: bonds (distance) C4'-P energy: -59.377 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -85.834 flat angles P-C4'-P energy: -61.939 tors. eta vs tors. theta energy: -111.040 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1170.888259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.888259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.736539 (E_RNA) where: Base-Base interactions energy: -808.098 where: short stacking energy: -363.311 Base-Backbone interact. energy: -2.201 local terms energy: -362.437213 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -113.691 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1181.276142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.276142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.008009 (E_RNA) where: Base-Base interactions energy: -808.712 where: short stacking energy: -354.929 Base-Backbone interact. energy: 0.025 local terms energy: -375.320363 where: bonds (distance) C4'-P energy: -73.422 bonds (distance) P-C4' energy: -68.252 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -52.759 tors. eta vs tors. theta energy: -104.562 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1118.260243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.260243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.079384 (E_RNA) where: Base-Base interactions energy: -760.231 where: short stacking energy: -332.947 Base-Backbone interact. energy: -3.264 local terms energy: -357.584351 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -75.139 flat angles P-C4'-P energy: -55.631 tors. eta vs tors. theta energy: -100.567 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1041.055274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.055274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.555477 (E_RNA) where: Base-Base interactions energy: -711.691 where: short stacking energy: -307.042 Base-Backbone interact. energy: 2.063 local terms energy: -338.927422 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -65.917 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -97.175 Dist. restrs. and SS energy: 7.500 (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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -941.013201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.013201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.453843 (E_RNA) where: Base-Base interactions energy: -650.716 where: short stacking energy: -279.081 Base-Backbone interact. energy: -1.604 local terms energy: -300.133528 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -63.390 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: 11.441 (S_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: 277 Temperature: 1.350000 Total energy: -862.588893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.588893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.642875 (E_RNA) where: Base-Base interactions energy: -575.264 where: short stacking energy: -237.481 Base-Backbone interact. energy: 0.370 local terms energy: -301.748769 where: bonds (distance) C4'-P energy: -68.492 bonds (distance) P-C4' energy: -66.211 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 14.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1304.386603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.386603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.892351 (E_RNA) where: Base-Base interactions energy: -880.000 where: short stacking energy: -393.091 Base-Backbone interact. energy: -2.022 local terms energy: -425.870370 where: bonds (distance) C4'-P energy: -73.947 bonds (distance) P-C4' energy: -77.498 flat angles C4'-P-C4' energy: -84.673 flat angles P-C4'-P energy: -64.303 tors. eta vs tors. theta energy: -125.449 Dist. restrs. and SS energy: 3.506 (S_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: 278 Temperature: 0.950000 Total energy: -1259.467614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.467614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.209015 (E_RNA) where: Base-Base interactions energy: -856.512 where: short stacking energy: -379.928 Base-Backbone interact. energy: -0.523 local terms energy: -406.173974 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -86.659 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -122.355 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1239.733444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.733444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.228054 (E_RNA) where: Base-Base interactions energy: -829.615 where: short stacking energy: -374.615 Base-Backbone interact. energy: 3.821 local terms energy: -416.434095 where: bonds (distance) C4'-P energy: -75.974 bonds (distance) P-C4' energy: -76.678 flat angles C4'-P-C4' energy: -85.949 flat angles P-C4'-P energy: -57.184 tors. eta vs tors. theta energy: -120.650 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1196.742234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.742234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.446445 (E_RNA) where: Base-Base interactions energy: -820.510 where: short stacking energy: -363.260 Base-Backbone interact. energy: 0.018 local terms energy: -377.954263 where: bonds (distance) C4'-P energy: -60.941 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -84.652 flat angles P-C4'-P energy: -56.134 tors. eta vs tors. theta energy: -114.971 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1170.583055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.583055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.996754 (E_RNA) where: Base-Base interactions energy: -823.029 where: short stacking energy: -371.083 Base-Backbone interact. energy: -0.229 local terms energy: -349.739081 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -68.542 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -106.866 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1200.205642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.205642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.738317 (E_RNA) where: Base-Base interactions energy: -831.427 where: short stacking energy: -363.936 Base-Backbone interact. energy: 0.004 local terms energy: -371.315651 where: bonds (distance) C4'-P energy: -78.848 bonds (distance) P-C4' energy: -64.609 flat angles C4'-P-C4' energy: -79.065 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -107.580 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1130.305502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.305502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.655330 (E_RNA) where: Base-Base interactions energy: -782.935 where: short stacking energy: -358.263 Base-Backbone interact. energy: 1.211 local terms energy: -350.930958 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -71.471 flat angles C4'-P-C4' energy: -72.777 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -106.364 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1049.410040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.410040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.366113 (E_RNA) where: Base-Base interactions energy: -715.406 where: short stacking energy: -287.098 Base-Backbone interact. energy: -0.515 local terms energy: -336.445325 where: bonds (distance) C4'-P energy: -66.789 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -93.239 Dist. restrs. and SS energy: 2.956 (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: 278 Temperature: 1.300000 Total energy: -868.752584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.752584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.294132 (E_RNA) where: Base-Base interactions energy: -595.104 where: short stacking energy: -246.042 Base-Backbone interact. energy: -2.005 local terms energy: -289.185295 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -71.261 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -60.217 Dist. restrs. and SS energy: 17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -889.918158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.918158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.508845 (E_RNA) where: Base-Base interactions energy: -605.114 where: short stacking energy: -238.820 Base-Backbone interact. energy: -1.325 local terms energy: -298.069315 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 14.591 (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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1294.914746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.914746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.632761 (E_RNA) where: Base-Base interactions energy: -884.190 where: short stacking energy: -404.431 Base-Backbone interact. energy: -0.529 local terms energy: -411.913363 where: bonds (distance) C4'-P energy: -75.388 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -82.366 flat angles P-C4'-P energy: -58.269 tors. eta vs tors. theta energy: -123.682 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1268.373066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.373066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.661240 (E_RNA) where: Base-Base interactions energy: -855.891 where: short stacking energy: -402.045 Base-Backbone interact. energy: 0.668 local terms energy: -415.438711 where: bonds (distance) C4'-P energy: -73.378 bonds (distance) P-C4' energy: -74.241 flat angles C4'-P-C4' energy: -88.630 flat angles P-C4'-P energy: -60.506 tors. eta vs tors. theta energy: -118.684 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1256.458164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.458164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.208990 (E_RNA) where: Base-Base interactions energy: -838.609 where: short stacking energy: -382.655 Base-Backbone interact. energy: -0.743 local terms energy: -418.856075 where: bonds (distance) C4'-P energy: -75.922 bonds (distance) P-C4' energy: -72.145 flat angles C4'-P-C4' energy: -89.236 flat angles P-C4'-P energy: -59.207 tors. eta vs tors. theta energy: -122.346 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1223.023873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.023873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.621437 (E_RNA) where: Base-Base interactions energy: -843.957 where: short stacking energy: -374.062 Base-Backbone interact. energy: -0.329 local terms energy: -381.335159 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -88.891 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -110.751 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1167.169434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.169434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.590889 (E_RNA) where: Base-Base interactions energy: -790.418 where: short stacking energy: -357.337 Base-Backbone interact. energy: -1.741 local terms energy: -377.432126 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -78.857 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -102.401 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1174.346846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.346846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.510880 (E_RNA) where: Base-Base interactions energy: -819.248 where: short stacking energy: -362.425 Base-Backbone interact. energy: -0.344 local terms energy: -356.918603 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -70.057 flat angles C4'-P-C4' energy: -69.530 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -104.538 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1123.640146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.640146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.610664 (E_RNA) where: Base-Base interactions energy: -784.950 where: short stacking energy: -341.464 Base-Backbone interact. energy: 1.787 local terms energy: -344.447703 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -68.152 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -109.536 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1050.586670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.586670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.516504 (E_RNA) where: Base-Base interactions energy: -723.198 where: short stacking energy: -306.524 Base-Backbone interact. energy: -0.929 local terms energy: -330.389758 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -79.845 flat angles C4'-P-C4' energy: -68.510 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -81.235 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -891.476123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.476123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.959242 (E_RNA) where: Base-Base interactions energy: -597.553 where: short stacking energy: -271.469 Base-Backbone interact. energy: -2.009 local terms energy: -308.397787 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -78.483 Dist. restrs. and SS energy: 16.483 (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: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -919.045512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.045512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.936643 (E_RNA) where: Base-Base interactions energy: -614.949 where: short stacking energy: -264.816 Base-Backbone interact. energy: 0.923 local terms energy: -319.910914 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -72.378 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -72.175 Dist. restrs. and SS energy: 14.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1275.177922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.177922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.218482 (E_RNA) where: Base-Base interactions energy: -862.782 where: short stacking energy: -389.765 Base-Backbone interact. energy: -0.366 local terms energy: -414.070995 where: bonds (distance) C4'-P energy: -70.551 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -57.456 tors. eta vs tors. theta energy: -123.394 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1265.934585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.934585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.152220 (E_RNA) where: Base-Base interactions energy: -865.023 where: short stacking energy: -379.645 Base-Backbone interact. energy: -3.186 local terms energy: -399.943943 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -74.044 flat angles C4'-P-C4' energy: -89.551 flat angles P-C4'-P energy: -57.758 tors. eta vs tors. theta energy: -111.852 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1240.596975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.596975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.054014 (E_RNA) where: Base-Base interactions energy: -851.956 where: short stacking energy: -385.309 Base-Backbone interact. energy: -0.465 local terms energy: -390.633234 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -76.936 flat angles C4'-P-C4' energy: -84.983 flat angles P-C4'-P energy: -58.039 tors. eta vs tors. theta energy: -112.202 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1200.571805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.571805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.887498 (E_RNA) where: Base-Base interactions energy: -826.287 where: short stacking energy: -374.014 Base-Backbone interact. energy: -2.262 local terms energy: -374.337898 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -79.133 flat angles C4'-P-C4' energy: -77.315 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -109.330 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1191.837580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.837580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.371426 (E_RNA) where: Base-Base interactions energy: -819.723 where: short stacking energy: -366.442 Base-Backbone interact. energy: -1.512 local terms energy: -372.136135 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -71.651 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -116.000 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1157.241042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.241042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.636284 (E_RNA) where: Base-Base interactions energy: -783.986 where: short stacking energy: -336.027 Base-Backbone interact. energy: -1.912 local terms energy: -372.739137 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -65.106 flat angles C4'-P-C4' energy: -86.460 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -100.052 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1131.966810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.966810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.654737 (E_RNA) where: Base-Base interactions energy: -768.226 where: short stacking energy: -326.728 Base-Backbone interact. energy: -0.338 local terms energy: -366.090445 where: bonds (distance) C4'-P energy: -71.662 bonds (distance) P-C4' energy: -74.297 flat angles C4'-P-C4' energy: -79.766 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -96.281 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1076.698241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.698241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.526880 (E_RNA) where: Base-Base interactions energy: -754.527 where: short stacking energy: -324.213 Base-Backbone interact. energy: -1.399 local terms energy: -323.601596 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -66.987 flat angles P-C4'-P energy: -55.540 tors. eta vs tors. theta energy: -91.403 Dist. restrs. and SS energy: 2.829 (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: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -888.282733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.282733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.660774 (E_RNA) where: Base-Base interactions energy: -600.183 where: short stacking energy: -245.208 Base-Backbone interact. energy: -1.274 local terms energy: -304.204106 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -71.896 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 17.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -904.445083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.445083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.581388 (E_RNA) where: Base-Base interactions energy: -638.112 where: short stacking energy: -255.237 Base-Backbone interact. energy: 1.628 local terms energy: -278.096781 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -63.820 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -72.267 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1296.109994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.109994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.846659 (E_RNA) where: Base-Base interactions energy: -882.398 where: short stacking energy: -416.379 Base-Backbone interact. energy: -0.422 local terms energy: -416.026513 where: bonds (distance) C4'-P energy: -65.932 bonds (distance) P-C4' energy: -84.110 flat angles C4'-P-C4' energy: -82.938 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -122.482 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1272.020487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.020487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.231957 (E_RNA) where: Base-Base interactions energy: -876.313 where: short stacking energy: -389.299 Base-Backbone interact. energy: 0.302 local terms energy: -398.220237 where: bonds (distance) C4'-P energy: -71.635 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -86.233 flat angles P-C4'-P energy: -58.777 tors. eta vs tors. theta energy: -114.269 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1226.127062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.127062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.311134 (E_RNA) where: Base-Base interactions energy: -861.794 where: short stacking energy: -381.217 Base-Backbone interact. energy: -1.019 local terms energy: -365.498724 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -66.417 flat angles C4'-P-C4' energy: -79.284 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -101.477 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1202.739916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.739916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.208691 (E_RNA) where: Base-Base interactions energy: -833.604 where: short stacking energy: -366.496 Base-Backbone interact. energy: -0.206 local terms energy: -372.398351 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -116.101 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1165.426747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.426747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.414345 (E_RNA) where: Base-Base interactions energy: -793.139 where: short stacking energy: -342.886 Base-Backbone interact. energy: -1.091 local terms energy: -375.185102 where: bonds (distance) C4'-P energy: -66.186 bonds (distance) P-C4' energy: -71.082 flat angles C4'-P-C4' energy: -82.426 flat angles P-C4'-P energy: -59.118 tors. eta vs tors. theta energy: -96.372 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1155.316907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.316907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.818506 (E_RNA) where: Base-Base interactions energy: -796.226 where: short stacking energy: -353.162 Base-Backbone interact. energy: -0.363 local terms energy: -360.229943 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -72.310 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -113.089 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1118.803794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.803794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.868967 (E_RNA) where: Base-Base interactions energy: -774.366 where: short stacking energy: -340.398 Base-Backbone interact. energy: -1.415 local terms energy: -346.087865 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -78.991 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -96.755 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1050.995667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.995667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.326917 (E_RNA) where: Base-Base interactions energy: -716.171 where: short stacking energy: -293.165 Base-Backbone interact. energy: 3.777 local terms energy: -341.932932 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -70.679 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -46.872 tors. eta vs tors. theta energy: -84.270 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -872.798010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.798010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.105071 (E_RNA) where: Base-Base interactions energy: -598.164 where: short stacking energy: -241.504 Base-Backbone interact. energy: 0.203 local terms energy: -287.143532 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: 12.307 (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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -929.524415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.524415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.470675 (E_RNA) where: Base-Base interactions energy: -632.508 where: short stacking energy: -271.636 Base-Backbone interact. energy: 1.751 local terms energy: -304.712963 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -79.357 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1269.293080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.293080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.365124 (E_RNA) where: Base-Base interactions energy: -859.804 where: short stacking energy: -393.306 Base-Backbone interact. energy: -0.992 local terms energy: -410.569304 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -84.842 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -115.391 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1273.220216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.220216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.458126 (E_RNA) where: Base-Base interactions energy: -874.914 where: short stacking energy: -391.685 Base-Backbone interact. energy: -1.197 local terms energy: -399.346773 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -67.733 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -63.741 tors. eta vs tors. theta energy: -111.971 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1215.826496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.826496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.260111 (E_RNA) where: Base-Base interactions energy: -825.500 where: short stacking energy: -364.044 Base-Backbone interact. energy: -0.513 local terms energy: -392.246983 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -73.106 flat angles C4'-P-C4' energy: -80.429 flat angles P-C4'-P energy: -61.374 tors. eta vs tors. theta energy: -109.834 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1222.418283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.418283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.006804 (E_RNA) where: Base-Base interactions energy: -822.658 where: short stacking energy: -361.282 Base-Backbone interact. energy: -1.114 local terms energy: -401.234338 where: bonds (distance) C4'-P energy: -78.609 bonds (distance) P-C4' energy: -72.386 flat angles C4'-P-C4' energy: -86.736 flat angles P-C4'-P energy: -52.527 tors. eta vs tors. theta energy: -110.976 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1192.309139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.309139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.505334 (E_RNA) where: Base-Base interactions energy: -816.153 where: short stacking energy: -355.914 Base-Backbone interact. energy: -0.193 local terms energy: -379.159206 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -72.672 flat angles C4'-P-C4' energy: -76.476 flat angles P-C4'-P energy: -58.916 tors. eta vs tors. theta energy: -110.526 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1169.676266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.676266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.066605 (E_RNA) where: Base-Base interactions energy: -810.966 where: short stacking energy: -362.134 Base-Backbone interact. energy: -1.077 local terms energy: -361.023117 where: bonds (distance) C4'-P energy: -59.945 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -54.686 tors. eta vs tors. theta energy: -108.373 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1141.687416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.687416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.404383 (E_RNA) where: Base-Base interactions energy: -809.605 where: short stacking energy: -346.557 Base-Backbone interact. energy: -1.662 local terms energy: -333.137765 where: bonds (distance) C4'-P energy: -62.209 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -105.531 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1037.016158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.016158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.709953 (E_RNA) where: Base-Base interactions energy: -705.454 where: short stacking energy: -303.086 Base-Backbone interact. energy: -0.143 local terms energy: -337.112823 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -66.261 flat angles C4'-P-C4' energy: -73.975 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -90.143 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -950.238836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.238836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.513315 (E_RNA) where: Base-Base interactions energy: -656.735 where: short stacking energy: -281.873 Base-Backbone interact. energy: -0.092 local terms energy: -298.686270 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: 5.274 (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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -843.334456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.334456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.588596 (E_RNA) where: Base-Base interactions energy: -587.108 where: short stacking energy: -247.654 Base-Backbone interact. energy: -0.271 local terms energy: -269.209435 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: 13.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1264.899817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.899817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.197622 (E_RNA) where: Base-Base interactions energy: -846.008 where: short stacking energy: -371.302 Base-Backbone interact. energy: -0.892 local terms energy: -420.298485 where: bonds (distance) C4'-P energy: -75.590 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -83.533 flat angles P-C4'-P energy: -65.258 tors. eta vs tors. theta energy: -116.313 Dist. restrs. and SS energy: 2.298 (S_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: 283 Temperature: 0.950000 Total energy: -1253.523666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.523666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.781602 (E_RNA) where: Base-Base interactions energy: -848.812 where: short stacking energy: -371.808 Base-Backbone interact. energy: -1.996 local terms energy: -403.973404 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -80.187 flat angles C4'-P-C4' energy: -88.522 flat angles P-C4'-P energy: -60.252 tors. eta vs tors. theta energy: -114.151 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1238.496262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.496262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.482923 (E_RNA) where: Base-Base interactions energy: -845.028 where: short stacking energy: -374.987 Base-Backbone interact. energy: -1.032 local terms energy: -395.423143 where: bonds (distance) C4'-P energy: -68.738 bonds (distance) P-C4' energy: -72.195 flat angles C4'-P-C4' energy: -86.990 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -108.825 Dist. restrs. and SS energy: 2.987 (S_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: 283 Temperature: 1.050000 Total energy: -1211.782229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.782229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.043731 (E_RNA) where: Base-Base interactions energy: -839.312 where: short stacking energy: -368.135 Base-Backbone interact. energy: -1.677 local terms energy: -373.054959 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -71.563 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -118.009 Dist. restrs. and SS energy: 2.262 (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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1194.116957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.116957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.046839 (E_RNA) where: Base-Base interactions energy: -814.666 where: short stacking energy: -366.138 Base-Backbone interact. energy: -0.485 local terms energy: -380.895772 where: bonds (distance) C4'-P energy: -73.582 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -111.353 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1152.518628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.518628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.210842 (E_RNA) where: Base-Base interactions energy: -781.534 where: short stacking energy: -332.552 Base-Backbone interact. energy: -2.295 local terms energy: -371.382146 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -78.042 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -114.522 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1107.868317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.868317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.022830 (E_RNA) where: Base-Base interactions energy: -764.709 where: short stacking energy: -346.274 Base-Backbone interact. energy: 1.921 local terms energy: -347.235654 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -107.861 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1007.859698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.859698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.616612 (E_RNA) where: Base-Base interactions energy: -697.060 where: short stacking energy: -293.345 Base-Backbone interact. energy: 0.893 local terms energy: -318.449187 where: bonds (distance) C4'-P energy: -62.707 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -953.432342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.432342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.604453 (E_RNA) where: Base-Base interactions energy: -665.855 where: short stacking energy: -273.773 Base-Backbone interact. energy: 0.757 local terms energy: -298.507354 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -70.168 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -69.542 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -840.166248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.166248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.283117 (E_RNA) where: Base-Base interactions energy: -557.147 where: short stacking energy: -229.742 Base-Backbone interact. energy: -1.012 local terms energy: -297.124214 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -65.579 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 15.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1271.965887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.965887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.131480 (E_RNA) where: Base-Base interactions energy: -865.431 where: short stacking energy: -389.599 Base-Backbone interact. energy: -1.302 local terms energy: -407.398651 where: bonds (distance) C4'-P energy: -78.899 bonds (distance) P-C4' energy: -73.280 flat angles C4'-P-C4' energy: -79.115 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -119.953 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1264.240651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.240651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.392467 (E_RNA) where: Base-Base interactions energy: -873.399 where: short stacking energy: -383.172 Base-Backbone interact. energy: -1.176 local terms energy: -391.817325 where: bonds (distance) C4'-P energy: -65.252 bonds (distance) P-C4' energy: -73.964 flat angles C4'-P-C4' energy: -80.853 flat angles P-C4'-P energy: -62.818 tors. eta vs tors. theta energy: -108.930 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1228.763080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.763080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.984742 (E_RNA) where: Base-Base interactions energy: -816.351 where: short stacking energy: -370.111 Base-Backbone interact. energy: -0.467 local terms energy: -414.166862 where: bonds (distance) C4'-P energy: -65.032 bonds (distance) P-C4' energy: -81.336 flat angles C4'-P-C4' energy: -82.248 flat angles P-C4'-P energy: -65.440 tors. eta vs tors. theta energy: -120.111 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1218.227177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.227177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.054415 (E_RNA) where: Base-Base interactions energy: -826.676 where: short stacking energy: -370.297 Base-Backbone interact. energy: -1.224 local terms energy: -393.154373 where: bonds (distance) C4'-P energy: -75.339 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -88.088 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -113.775 Dist. restrs. and SS energy: 2.827 (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: 284 Temperature: 1.100000 Total energy: -1195.087032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.087032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.986564 (E_RNA) where: Base-Base interactions energy: -819.436 where: short stacking energy: -374.335 Base-Backbone interact. energy: -1.516 local terms energy: -376.034356 where: bonds (distance) C4'-P energy: -68.441 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -77.893 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -118.823 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1124.656949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.656949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.502540 (E_RNA) where: Base-Base interactions energy: -766.695 where: short stacking energy: -340.717 Base-Backbone interact. energy: -1.447 local terms energy: -359.360018 where: bonds (distance) C4'-P energy: -62.758 bonds (distance) P-C4' energy: -67.491 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -55.816 tors. eta vs tors. theta energy: -97.003 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1111.472166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.472166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.301461 (E_RNA) where: Base-Base interactions energy: -766.403 where: short stacking energy: -320.348 Base-Backbone interact. energy: 0.794 local terms energy: -347.692618 where: bonds (distance) C4'-P energy: -65.081 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -78.741 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -96.463 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1010.671614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.671614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.692319 (E_RNA) where: Base-Base interactions energy: -703.544 where: short stacking energy: -296.313 Base-Backbone interact. energy: 2.337 local terms energy: -321.485036 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -75.158 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -81.091 Dist. restrs. and SS energy: 12.021 (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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -984.015603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.015603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.498863 (E_RNA) where: Base-Base interactions energy: -694.965 where: short stacking energy: -304.520 Base-Backbone interact. energy: 0.866 local terms energy: -299.399935 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -59.536 flat angles C4'-P-C4' energy: -67.736 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -76.764 Dist. restrs. and SS energy: 9.483 (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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -832.916152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.916152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.053225 (E_RNA) where: Base-Base interactions energy: -569.687 where: short stacking energy: -255.165 Base-Backbone interact. energy: -1.323 local terms energy: -282.043332 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: 20.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1268.352843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.352843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.865640 (E_RNA) where: Base-Base interactions energy: -853.314 where: short stacking energy: -383.297 Base-Backbone interact. energy: -1.565 local terms energy: -414.985951 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -77.252 flat angles C4'-P-C4' energy: -87.772 flat angles P-C4'-P energy: -66.214 tors. eta vs tors. theta energy: -116.108 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1257.659529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.659529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.862963 (E_RNA) where: Base-Base interactions energy: -858.868 where: short stacking energy: -383.284 Base-Backbone interact. energy: -1.156 local terms energy: -399.838406 where: bonds (distance) C4'-P energy: -60.887 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -87.030 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -121.596 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1238.120493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.120493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.420929 (E_RNA) where: Base-Base interactions energy: -836.604 where: short stacking energy: -378.490 Base-Backbone interact. energy: -0.730 local terms energy: -404.086653 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -77.997 flat angles C4'-P-C4' energy: -85.010 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -114.751 Dist. restrs. and SS energy: 3.300 (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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1204.100037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.100037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.523467 (E_RNA) where: Base-Base interactions energy: -821.611 where: short stacking energy: -358.059 Base-Backbone interact. energy: -1.200 local terms energy: -384.713306 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -81.660 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -111.790 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1165.968315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.968315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.308236 (E_RNA) where: Base-Base interactions energy: -804.444 where: short stacking energy: -360.642 Base-Backbone interact. energy: -0.558 local terms energy: -363.306062 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -50.265 tors. eta vs tors. theta energy: -111.735 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1147.283011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.305777 (E_RNA) where: Base-Base interactions energy: -793.534 where: short stacking energy: -347.620 Base-Backbone interact. energy: -1.274 local terms energy: -354.497621 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -104.921 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1072.564383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.564383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.414839 (E_RNA) where: Base-Base interactions energy: -740.409 where: short stacking energy: -324.151 Base-Backbone interact. energy: 0.355 local terms energy: -337.361271 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -57.037 flat angles C4'-P-C4' energy: -75.911 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -100.291 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -996.164575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.164575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.995067 (E_RNA) where: Base-Base interactions energy: -688.230 where: short stacking energy: -280.743 Base-Backbone interact. energy: -0.625 local terms energy: -313.140630 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -67.745 flat angles C4'-P-C4' energy: -77.715 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: 5.830 (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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -962.087444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.087444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.009688 (E_RNA) where: Base-Base interactions energy: -658.928 where: short stacking energy: -299.151 Base-Backbone interact. energy: -2.588 local terms energy: -306.492954 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -84.036 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -865.292870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.292870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.053835 (E_RNA) where: Base-Base interactions energy: -613.795 where: short stacking energy: -260.055 Base-Backbone interact. energy: -2.079 local terms energy: -258.180574 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1292.475622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.475622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.959858 (E_RNA) where: Base-Base interactions energy: -883.886 where: short stacking energy: -410.438 Base-Backbone interact. energy: -0.779 local terms energy: -410.295227 where: bonds (distance) C4'-P energy: -65.971 bonds (distance) P-C4' energy: -72.334 flat angles C4'-P-C4' energy: -84.027 flat angles P-C4'-P energy: -60.696 tors. eta vs tors. theta energy: -127.268 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1256.581226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.581226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.290554 (E_RNA) where: Base-Base interactions energy: -849.887 where: short stacking energy: -380.949 Base-Backbone interact. energy: -0.003 local terms energy: -409.401027 where: bonds (distance) C4'-P energy: -73.115 bonds (distance) P-C4' energy: -74.592 flat angles C4'-P-C4' energy: -94.061 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -111.660 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1232.082767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.082767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.918666 (E_RNA) where: Base-Base interactions energy: -815.642 where: short stacking energy: -374.268 Base-Backbone interact. energy: -1.534 local terms energy: -417.742811 where: bonds (distance) C4'-P energy: -75.742 bonds (distance) P-C4' energy: -74.558 flat angles C4'-P-C4' energy: -91.797 flat angles P-C4'-P energy: -67.196 tors. eta vs tors. theta energy: -108.449 Dist. restrs. and SS energy: 2.836 (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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1205.489045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.489045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.481056 (E_RNA) where: Base-Base interactions energy: -820.663 where: short stacking energy: -350.108 Base-Backbone interact. energy: 1.131 local terms energy: -387.949672 where: bonds (distance) C4'-P energy: -69.830 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -82.177 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -113.907 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1187.947752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.947752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.365545 (E_RNA) where: Base-Base interactions energy: -833.596 where: short stacking energy: -376.941 Base-Backbone interact. energy: -0.839 local terms energy: -355.930629 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -52.166 tors. eta vs tors. theta energy: -113.946 Dist. restrs. and SS energy: 2.418 (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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1156.168776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.168776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.259516 (E_RNA) where: Base-Base interactions energy: -798.931 where: short stacking energy: -361.990 Base-Backbone interact. energy: 0.113 local terms energy: -360.442290 where: bonds (distance) C4'-P energy: -62.709 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -72.751 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -110.711 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1113.960641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.960641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.095025 (E_RNA) where: Base-Base interactions energy: -758.858 where: short stacking energy: -326.387 Base-Backbone interact. energy: -0.213 local terms energy: -358.024587 where: bonds (distance) C4'-P energy: -59.472 bonds (distance) P-C4' energy: -68.060 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -101.347 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1056.455115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.455115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.211161 (E_RNA) where: Base-Base interactions energy: -727.840 where: short stacking energy: -316.352 Base-Backbone interact. energy: -2.394 local terms energy: -328.976518 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -72.251 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -96.420 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -997.637461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.637461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.641058 (E_RNA) where: Base-Base interactions energy: -667.873 where: short stacking energy: -278.292 Base-Backbone interact. energy: -1.529 local terms energy: -334.239544 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -75.166 flat angles C4'-P-C4' energy: -72.001 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -75.142 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -856.873021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.873021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.015251 (E_RNA) where: Base-Base interactions energy: -602.929 where: short stacking energy: -246.035 Base-Backbone interact. energy: -1.297 local terms energy: -263.789613 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -70.017 Dist. restrs. and SS energy: 11.142 (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: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1288.409070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.409070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.978338 (E_RNA) where: Base-Base interactions energy: -870.306 where: short stacking energy: -383.460 Base-Backbone interact. energy: -1.076 local terms energy: -418.596650 where: bonds (distance) C4'-P energy: -83.085 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -81.992 flat angles P-C4'-P energy: -61.958 tors. eta vs tors. theta energy: -117.393 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1251.880461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.880461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.798236 (E_RNA) where: Base-Base interactions energy: -845.167 where: short stacking energy: -381.325 Base-Backbone interact. energy: -0.354 local terms energy: -408.277422 where: bonds (distance) C4'-P energy: -71.884 bonds (distance) P-C4' energy: -73.239 flat angles C4'-P-C4' energy: -80.854 flat angles P-C4'-P energy: -64.843 tors. eta vs tors. theta energy: -117.458 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1210.645588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.645588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.350069 (E_RNA) where: Base-Base interactions energy: -827.685 where: short stacking energy: -366.560 Base-Backbone interact. energy: -0.750 local terms energy: -385.914438 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -83.819 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -108.008 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1204.648517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.648517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.090567 (E_RNA) where: Base-Base interactions energy: -812.863 where: short stacking energy: -354.452 Base-Backbone interact. energy: -0.430 local terms energy: -393.797627 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -76.855 flat angles C4'-P-C4' energy: -77.190 flat angles P-C4'-P energy: -59.431 tors. eta vs tors. theta energy: -112.504 Dist. restrs. and SS energy: 2.442 (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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1172.885453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.885453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.664839 (E_RNA) where: Base-Base interactions energy: -794.860 where: short stacking energy: -347.985 Base-Backbone interact. energy: -1.489 local terms energy: -378.316063 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -84.637 flat angles P-C4'-P energy: -59.227 tors. eta vs tors. theta energy: -109.739 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1159.451141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.451141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.284422 (E_RNA) where: Base-Base interactions energy: -807.711 where: short stacking energy: -345.532 Base-Backbone interact. energy: -0.971 local terms energy: -353.602418 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -72.968 flat angles C4'-P-C4' energy: -76.497 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -106.926 Dist. restrs. and SS energy: 2.833 (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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1121.079307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.079307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.974599 (E_RNA) where: Base-Base interactions energy: -748.588 where: short stacking energy: -324.470 Base-Backbone interact. energy: 0.514 local terms energy: -375.900685 where: bonds (distance) C4'-P energy: -73.267 bonds (distance) P-C4' energy: -71.057 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -105.789 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1008.947774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.947774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.323368 (E_RNA) where: Base-Base interactions energy: -692.893 where: short stacking energy: -304.245 Base-Backbone interact. energy: 4.146 local terms energy: -325.576471 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -68.877 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -75.933 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1004.774483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.774483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.821121 (E_RNA) where: Base-Base interactions energy: -720.737 where: short stacking energy: -293.272 Base-Backbone interact. energy: -1.814 local terms energy: -288.270151 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -83.181 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -885.761696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.761696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.217647 (E_RNA) where: Base-Base interactions energy: -614.688 where: short stacking energy: -255.705 Base-Backbone interact. energy: -1.018 local terms energy: -287.511845 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -67.888 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -74.902 Dist. restrs. and SS energy: 17.456 (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: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1278.598437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.598437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.329981 (E_RNA) where: Base-Base interactions energy: -867.815 where: short stacking energy: -394.353 Base-Backbone interact. energy: -0.447 local terms energy: -413.068272 where: bonds (distance) C4'-P energy: -74.187 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -84.112 flat angles P-C4'-P energy: -65.108 tors. eta vs tors. theta energy: -116.400 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1263.629884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.629884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.714297 (E_RNA) where: Base-Base interactions energy: -839.538 where: short stacking energy: -377.925 Base-Backbone interact. energy: -1.989 local terms energy: -425.187042 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -81.682 flat angles C4'-P-C4' energy: -85.316 flat angles P-C4'-P energy: -64.153 tors. eta vs tors. theta energy: -125.044 Dist. restrs. and SS energy: 3.084 (S_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: 288 Temperature: 1.000000 Total energy: -1236.997556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.997556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.680301 (E_RNA) where: Base-Base interactions energy: -826.796 where: short stacking energy: -357.753 Base-Backbone interact. energy: -2.075 local terms energy: -411.808781 where: bonds (distance) C4'-P energy: -82.100 bonds (distance) P-C4' energy: -78.000 flat angles C4'-P-C4' energy: -82.882 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -112.557 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1209.717828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.717828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.990596 (E_RNA) where: Base-Base interactions energy: -829.244 where: short stacking energy: -373.499 Base-Backbone interact. energy: -0.512 local terms energy: -382.233959 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -120.893 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1183.745353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.745353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.096111 (E_RNA) where: Base-Base interactions energy: -826.417 where: short stacking energy: -371.711 Base-Backbone interact. energy: -2.564 local terms energy: -357.115415 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -67.294 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -51.264 tors. eta vs tors. theta energy: -113.048 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1147.247844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.247844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.051984 (E_RNA) where: Base-Base interactions energy: -795.118 where: short stacking energy: -354.521 Base-Backbone interact. energy: -0.232 local terms energy: -354.702241 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -72.363 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -111.669 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1120.402298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.402298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.051221 (E_RNA) where: Base-Base interactions energy: -761.152 where: short stacking energy: -333.268 Base-Backbone interact. energy: 1.892 local terms energy: -364.791147 where: bonds (distance) C4'-P energy: -60.226 bonds (distance) P-C4' energy: -72.246 flat angles C4'-P-C4' energy: -78.955 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -103.769 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1030.928649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.928649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.038913 (E_RNA) where: Base-Base interactions energy: -732.929 where: short stacking energy: -309.098 Base-Backbone interact. energy: 6.649 local terms energy: -313.759424 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -78.657 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -968.377193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.377193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.276564 (E_RNA) where: Base-Base interactions energy: -669.482 where: short stacking energy: -282.939 Base-Backbone interact. energy: 1.019 local terms energy: -305.814184 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -882.487982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.487982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.241387 (E_RNA) where: Base-Base interactions energy: -610.396 where: short stacking energy: -245.797 Base-Backbone interact. energy: -1.153 local terms energy: -289.692387 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: 18.753 (S_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: 289 Temperature: 0.900000 Total energy: -1307.682347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.682347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.612840 (E_RNA) where: Base-Base interactions energy: -893.760 where: short stacking energy: -401.061 Base-Backbone interact. energy: -1.040 local terms energy: -414.812498 where: bonds (distance) C4'-P energy: -72.674 bonds (distance) P-C4' energy: -75.908 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -64.700 tors. eta vs tors. theta energy: -118.030 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1261.150327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.150327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.777136 (E_RNA) where: Base-Base interactions energy: -857.529 where: short stacking energy: -368.351 Base-Backbone interact. energy: -1.266 local terms energy: -404.981896 where: bonds (distance) C4'-P energy: -69.347 bonds (distance) P-C4' energy: -85.001 flat angles C4'-P-C4' energy: -87.308 flat angles P-C4'-P energy: -59.863 tors. eta vs tors. theta energy: -103.464 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1236.706519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.706519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.057606 (E_RNA) where: Base-Base interactions energy: -844.223 where: short stacking energy: -366.984 Base-Backbone interact. energy: -1.666 local terms energy: -393.168515 where: bonds (distance) C4'-P energy: -68.717 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -57.245 tors. eta vs tors. theta energy: -119.624 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1201.917651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.917651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.783187 (E_RNA) where: Base-Base interactions energy: -816.900 where: short stacking energy: -362.269 Base-Backbone interact. energy: -1.140 local terms energy: -385.743900 where: bonds (distance) C4'-P energy: -73.611 bonds (distance) P-C4' energy: -69.175 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -55.007 tors. eta vs tors. theta energy: -113.641 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1183.717363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.717363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.033405 (E_RNA) where: Base-Base interactions energy: -837.620 where: short stacking energy: -374.402 Base-Backbone interact. energy: -0.082 local terms energy: -348.331415 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -111.148 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1135.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.918535 (E_RNA) where: Base-Base interactions energy: -782.812 where: short stacking energy: -338.409 Base-Backbone interact. energy: -1.465 local terms energy: -352.641269 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -71.059 flat angles C4'-P-C4' energy: -67.924 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -103.293 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1111.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.290677 (E_RNA) where: Base-Base interactions energy: -755.300 where: short stacking energy: -323.552 Base-Backbone interact. energy: -2.421 local terms energy: -356.569747 where: bonds (distance) C4'-P energy: -75.559 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -66.775 flat angles P-C4'-P energy: -49.775 tors. eta vs tors. theta energy: -106.074 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1004.288950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.288950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.888289 (E_RNA) where: Base-Base interactions energy: -683.744 where: short stacking energy: -303.325 Base-Backbone interact. energy: -3.123 local terms energy: -327.021184 where: bonds (distance) C4'-P energy: -66.925 bonds (distance) P-C4' energy: -66.824 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -83.508 Dist. restrs. and SS energy: 9.599 (S_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: 289 Temperature: 1.300000 Total energy: -962.798115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.798115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.645873 (E_RNA) where: Base-Base interactions energy: -681.365 where: short stacking energy: -272.001 Base-Backbone interact. energy: -1.037 local terms energy: -285.244198 where: bonds (distance) C4'-P energy: -64.961 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -83.984 Dist. restrs. and SS energy: 4.848 (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: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -844.661791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.661791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.716916 (E_RNA) where: Base-Base interactions energy: -601.915 where: short stacking energy: -252.149 Base-Backbone interact. energy: 1.697 local terms energy: -260.498632 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: 16.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1283.742111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.742111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.040435 (E_RNA) where: Base-Base interactions energy: -849.845 where: short stacking energy: -384.785 Base-Backbone interact. energy: -0.845 local terms energy: -436.350756 where: bonds (distance) C4'-P energy: -81.864 bonds (distance) P-C4' energy: -85.276 flat angles C4'-P-C4' energy: -87.561 flat angles P-C4'-P energy: -59.983 tors. eta vs tors. theta energy: -121.666 Dist. restrs. and SS energy: 3.298 (S_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: 290 Temperature: 0.950000 Total energy: -1262.554113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.554113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.198894 (E_RNA) where: Base-Base interactions energy: -858.932 where: short stacking energy: -382.354 Base-Backbone interact. energy: -0.785 local terms energy: -404.481807 where: bonds (distance) C4'-P energy: -77.430 bonds (distance) P-C4' energy: -76.124 flat angles C4'-P-C4' energy: -79.800 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -119.614 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1241.372300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.372300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.995407 (E_RNA) where: Base-Base interactions energy: -852.304 where: short stacking energy: -394.108 Base-Backbone interact. energy: -0.235 local terms energy: -390.457190 where: bonds (distance) C4'-P energy: -66.790 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -90.104 flat angles P-C4'-P energy: -61.155 tors. eta vs tors. theta energy: -117.316 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1211.834166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.834166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.243422 (E_RNA) where: Base-Base interactions energy: -832.617 where: short stacking energy: -364.996 Base-Backbone interact. energy: -0.266 local terms energy: -380.360874 where: bonds (distance) C4'-P energy: -70.991 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -81.786 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -111.873 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1174.862386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.862386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.518730 (E_RNA) where: Base-Base interactions energy: -800.325 where: short stacking energy: -329.893 Base-Backbone interact. energy: -1.639 local terms energy: -375.554361 where: bonds (distance) C4'-P energy: -69.347 bonds (distance) P-C4' energy: -71.423 flat angles C4'-P-C4' energy: -80.926 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -102.983 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1141.730120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.730120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.832634 (E_RNA) where: Base-Base interactions energy: -786.905 where: short stacking energy: -332.832 Base-Backbone interact. energy: -2.837 local terms energy: -355.091386 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -68.593 flat angles C4'-P-C4' energy: -81.969 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -94.147 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1106.568383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.568383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.774954 (E_RNA) where: Base-Base interactions energy: -758.786 where: short stacking energy: -340.993 Base-Backbone interact. energy: 0.124 local terms energy: -350.113214 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -74.980 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -105.766 Dist. restrs. and SS energy: 2.207 (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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1042.623214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.623214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.863549 (E_RNA) where: Base-Base interactions energy: -724.121 where: short stacking energy: -303.484 Base-Backbone interact. energy: 2.106 local terms energy: -328.848687 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -79.985 Dist. restrs. and SS energy: 8.240 (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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -955.040356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.040356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.001270 (E_RNA) where: Base-Base interactions energy: -649.184 where: short stacking energy: -273.123 Base-Backbone interact. energy: 3.727 local terms energy: -315.544664 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -68.187 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -854.279979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.279979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.857453 (E_RNA) where: Base-Base interactions energy: -589.702 where: short stacking energy: -261.321 Base-Backbone interact. energy: -1.005 local terms energy: -283.150797 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: 19.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1272.273613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.273613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.215591 (E_RNA) where: Base-Base interactions energy: -853.295 where: short stacking energy: -379.581 Base-Backbone interact. energy: -1.709 local terms energy: -419.211266 where: bonds (distance) C4'-P energy: -77.711 bonds (distance) P-C4' energy: -76.923 flat angles C4'-P-C4' energy: -86.308 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -116.876 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1262.272462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.272462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.302537 (E_RNA) where: Base-Base interactions energy: -865.396 where: short stacking energy: -391.863 Base-Backbone interact. energy: 1.415 local terms energy: -401.321302 where: bonds (distance) C4'-P energy: -71.127 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -91.029 flat angles P-C4'-P energy: -61.570 tors. eta vs tors. theta energy: -119.351 Dist. restrs. and SS energy: 3.030 (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: 291 Temperature: 1.000000 Total energy: -1232.603839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.603839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.193181 (E_RNA) where: Base-Base interactions energy: -835.252 where: short stacking energy: -380.967 Base-Backbone interact. energy: 0.314 local terms energy: -399.255155 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -77.768 flat angles C4'-P-C4' energy: -76.261 flat angles P-C4'-P energy: -56.626 tors. eta vs tors. theta energy: -119.957 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1203.316938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.316938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.568493 (E_RNA) where: Base-Base interactions energy: -827.208 where: short stacking energy: -370.798 Base-Backbone interact. energy: -0.430 local terms energy: -377.930952 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -71.025 flat angles C4'-P-C4' energy: -74.986 flat angles P-C4'-P energy: -60.525 tors. eta vs tors. theta energy: -103.849 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1158.831042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.831042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.784015 (E_RNA) where: Base-Base interactions energy: -801.067 where: short stacking energy: -341.000 Base-Backbone interact. energy: -1.139 local terms energy: -359.578010 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -68.263 flat angles C4'-P-C4' energy: -77.451 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -103.125 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1146.320169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.320169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.183688 (E_RNA) where: Base-Base interactions energy: -790.480 where: short stacking energy: -347.182 Base-Backbone interact. energy: -0.946 local terms energy: -356.757836 where: bonds (distance) C4'-P energy: -67.283 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -71.745 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -101.486 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1123.117765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.117765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.779734 (E_RNA) where: Base-Base interactions energy: -767.638 where: short stacking energy: -330.057 Base-Backbone interact. energy: -0.801 local terms energy: -357.340998 where: bonds (distance) C4'-P energy: -60.622 bonds (distance) P-C4' energy: -71.278 flat angles C4'-P-C4' energy: -77.133 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -100.858 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1007.891008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.891008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.456172 (E_RNA) where: Base-Base interactions energy: -708.561 where: short stacking energy: -286.264 Base-Backbone interact. energy: 5.132 local terms energy: -309.026799 where: bonds (distance) C4'-P energy: -64.115 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -78.193 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -986.186777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.186777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.481907 (E_RNA) where: Base-Base interactions energy: -675.458 where: short stacking energy: -300.812 Base-Backbone interact. energy: 0.442 local terms energy: -320.465850 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -92.644 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -826.533183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.533183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.107668 (E_RNA) where: Base-Base interactions energy: -575.159 where: short stacking energy: -241.692 Base-Backbone interact. energy: -2.146 local terms energy: -264.802634 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 15.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1290.445652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.445652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.712831 (E_RNA) where: Base-Base interactions energy: -872.808 where: short stacking energy: -391.538 Base-Backbone interact. energy: 1.018 local terms energy: -420.922538 where: bonds (distance) C4'-P energy: -73.644 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -89.359 flat angles P-C4'-P energy: -64.479 tors. eta vs tors. theta energy: -117.687 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1253.359472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.359472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.626090 (E_RNA) where: Base-Base interactions energy: -873.442 where: short stacking energy: -398.708 Base-Backbone interact. energy: -0.369 local terms energy: -382.814724 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -119.892 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1212.335686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.335686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.068208 (E_RNA) where: Base-Base interactions energy: -831.281 where: short stacking energy: -377.424 Base-Backbone interact. energy: -0.360 local terms energy: -382.427383 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -67.460 flat angles C4'-P-C4' energy: -76.327 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -116.424 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1212.786811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.786811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.872950 (E_RNA) where: Base-Base interactions energy: -828.997 where: short stacking energy: -359.404 Base-Backbone interact. energy: 0.161 local terms energy: -387.036914 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -76.404 flat angles C4'-P-C4' energy: -80.979 flat angles P-C4'-P energy: -61.968 tors. eta vs tors. theta energy: -106.688 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1193.552137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.552137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.833355 (E_RNA) where: Base-Base interactions energy: -804.754 where: short stacking energy: -355.825 Base-Backbone interact. energy: 0.159 local terms energy: -391.238302 where: bonds (distance) C4'-P energy: -75.202 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -81.974 flat angles P-C4'-P energy: -56.367 tors. eta vs tors. theta energy: -106.340 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1133.413081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.413081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.373566 (E_RNA) where: Base-Base interactions energy: -781.184 where: short stacking energy: -343.098 Base-Backbone interact. energy: 2.005 local terms energy: -358.194504 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -71.657 flat angles C4'-P-C4' energy: -77.793 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -110.082 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1045.632228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.632228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.196732 (E_RNA) where: Base-Base interactions energy: -723.255 where: short stacking energy: -310.526 Base-Backbone interact. energy: 1.667 local terms energy: -330.608086 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -87.844 Dist. restrs. and SS energy: 6.565 (S_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: 292 Temperature: 1.250000 Total energy: -1101.599063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.599063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.839674 (E_RNA) where: Base-Base interactions energy: -754.715 where: short stacking energy: -322.088 Base-Backbone interact. energy: -0.141 local terms energy: -350.983799 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -78.071 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -100.748 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -978.905225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.905225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.442662 (E_RNA) where: Base-Base interactions energy: -680.104 where: short stacking energy: -279.285 Base-Backbone interact. energy: -2.499 local terms energy: -304.839780 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -849.020614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.020614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.689335 (E_RNA) where: Base-Base interactions energy: -590.576 where: short stacking energy: -249.515 Base-Backbone interact. energy: -2.191 local terms energy: -269.923013 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: 13.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1267.736386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.736386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.145483 (E_RNA) where: Base-Base interactions energy: -871.974 where: short stacking energy: -382.185 Base-Backbone interact. energy: -0.918 local terms energy: -397.253897 where: bonds (distance) C4'-P energy: -75.941 bonds (distance) P-C4' energy: -70.119 flat angles C4'-P-C4' energy: -85.133 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -115.412 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1236.390721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.390721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.955115 (E_RNA) where: Base-Base interactions energy: -849.140 where: short stacking energy: -372.034 Base-Backbone interact. energy: -0.117 local terms energy: -389.697804 where: bonds (distance) C4'-P energy: -77.872 bonds (distance) P-C4' energy: -72.634 flat angles C4'-P-C4' energy: -83.533 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -102.916 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. 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: -1214.534920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.534920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.091979 (E_RNA) where: Base-Base interactions energy: -844.017 where: short stacking energy: -363.585 Base-Backbone interact. energy: 1.318 local terms energy: -373.393438 where: bonds (distance) C4'-P energy: -65.812 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -86.740 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -107.934 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1196.759827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.759827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.959711 (E_RNA) where: Base-Base interactions energy: -809.258 where: short stacking energy: -356.257 Base-Backbone interact. energy: 0.150 local terms energy: -390.852076 where: bonds (distance) C4'-P energy: -74.295 bonds (distance) P-C4' energy: -75.985 flat angles C4'-P-C4' energy: -86.373 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -101.106 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1188.121728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.121728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.002734 (E_RNA) where: Base-Base interactions energy: -827.832 where: short stacking energy: -364.024 Base-Backbone interact. energy: -1.839 local terms energy: -362.332517 where: bonds (distance) C4'-P energy: -68.092 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -68.838 flat angles P-C4'-P energy: -56.181 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1164.047063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.047063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.237489 (E_RNA) where: Base-Base interactions energy: -805.870 where: short stacking energy: -339.857 Base-Backbone interact. energy: -2.056 local terms energy: -359.310950 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -63.976 flat angles C4'-P-C4' energy: -86.430 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -106.992 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1044.106594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.106594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.398623 (E_RNA) where: Base-Base interactions energy: -720.616 where: short stacking energy: -293.960 Base-Backbone interact. energy: -0.092 local terms energy: -330.690727 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -73.699 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1092.843302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.843302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.041791 (E_RNA) where: Base-Base interactions energy: -757.713 where: short stacking energy: -329.070 Base-Backbone interact. energy: 0.105 local terms energy: -338.433879 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -78.934 flat angles P-C4'-P energy: -55.584 tors. eta vs tors. theta energy: -96.911 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -969.512784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.512784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.283600 (E_RNA) where: Base-Base interactions energy: -686.499 where: short stacking energy: -285.641 Base-Backbone interact. energy: 0.581 local terms energy: -290.365410 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 6.771 (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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -833.313773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.313773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.506318 (E_RNA) where: Base-Base interactions energy: -557.937 where: short stacking energy: -248.264 Base-Backbone interact. energy: -0.312 local terms energy: -296.256951 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -74.858 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: 21.193 (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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1279.417083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.417083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.907174 (E_RNA) where: Base-Base interactions energy: -873.948 where: short stacking energy: -385.925 Base-Backbone interact. energy: -0.741 local terms energy: -407.218441 where: bonds (distance) C4'-P energy: -80.573 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -84.046 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -114.840 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1254.455958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.455958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.439158 (E_RNA) where: Base-Base interactions energy: -848.573 where: short stacking energy: -365.816 Base-Backbone interact. energy: -0.910 local terms energy: -407.956092 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -75.277 flat angles C4'-P-C4' energy: -86.387 flat angles P-C4'-P energy: -51.824 tors. eta vs tors. theta energy: -115.293 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1229.535888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.535888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.314482 (E_RNA) where: Base-Base interactions energy: -836.826 where: short stacking energy: -373.467 Base-Backbone interact. energy: -1.014 local terms energy: -393.474394 where: bonds (distance) C4'-P energy: -69.513 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -63.647 tors. eta vs tors. theta energy: -108.303 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1210.502077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.502077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.910002 (E_RNA) where: Base-Base interactions energy: -829.349 where: short stacking energy: -384.250 Base-Backbone interact. energy: -0.134 local terms energy: -382.426270 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -73.410 flat angles C4'-P-C4' energy: -84.263 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -111.909 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1180.236858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.236858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.687042 (E_RNA) where: Base-Base interactions energy: -807.456 where: short stacking energy: -354.451 Base-Backbone interact. energy: -0.465 local terms energy: -375.766147 where: bonds (distance) C4'-P energy: -67.294 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -67.410 flat angles P-C4'-P energy: -60.890 tors. eta vs tors. theta energy: -111.855 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1139.330366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.330366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.179329 (E_RNA) where: Base-Base interactions energy: -777.907 where: short stacking energy: -333.964 Base-Backbone interact. energy: -0.001 local terms energy: -364.271399 where: bonds (distance) C4'-P energy: -72.364 bonds (distance) P-C4' energy: -72.849 flat angles C4'-P-C4' energy: -76.616 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -100.883 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1113.565524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.565524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.433685 (E_RNA) where: Base-Base interactions energy: -759.615 where: short stacking energy: -329.481 Base-Backbone interact. energy: 1.376 local terms energy: -359.194183 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -60.682 flat angles C4'-P-C4' energy: -78.341 flat angles P-C4'-P energy: -50.597 tors. eta vs tors. theta energy: -103.813 Dist. restrs. and SS energy: 3.868 (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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -988.929147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.929147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.920801 (E_RNA) where: Base-Base interactions energy: -704.139 where: short stacking energy: -295.537 Base-Backbone interact. energy: 6.437 local terms energy: -296.218893 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -84.274 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -962.440971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.440971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.741475 (E_RNA) where: Base-Base interactions energy: -652.190 where: short stacking energy: -280.312 Base-Backbone interact. energy: -0.046 local terms energy: -322.505606 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -70.293 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -84.558 Dist. restrs. and SS energy: 12.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -907.569491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.569491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.525131 (E_RNA) where: Base-Base interactions energy: -602.693 where: short stacking energy: -238.106 Base-Backbone interact. energy: -0.894 local terms energy: -311.937646 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -68.845 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1290.953565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.953565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.014940 (E_RNA) where: Base-Base interactions energy: -880.497 where: short stacking energy: -399.409 Base-Backbone interact. energy: -1.020 local terms energy: -411.497713 where: bonds (distance) C4'-P energy: -70.524 bonds (distance) P-C4' energy: -75.300 flat angles C4'-P-C4' energy: -87.501 flat angles P-C4'-P energy: -62.797 tors. eta vs tors. theta energy: -115.375 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1257.351145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.351145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.753753 (E_RNA) where: Base-Base interactions energy: -846.616 where: short stacking energy: -370.801 Base-Backbone interact. energy: -2.363 local terms energy: -410.774716 where: bonds (distance) C4'-P energy: -76.282 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -85.653 flat angles P-C4'-P energy: -64.408 tors. eta vs tors. theta energy: -111.847 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1246.396748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.396748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.547964 (E_RNA) where: Base-Base interactions energy: -851.778 where: short stacking energy: -384.719 Base-Backbone interact. energy: 0.617 local terms energy: -397.386804 where: bonds (distance) C4'-P energy: -69.561 bonds (distance) P-C4' energy: -67.430 flat angles C4'-P-C4' energy: -88.226 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -114.239 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1196.238246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.238246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.315441 (E_RNA) where: Base-Base interactions energy: -805.647 where: short stacking energy: -355.489 Base-Backbone interact. energy: -1.451 local terms energy: -392.217427 where: bonds (distance) C4'-P energy: -70.215 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -88.841 flat angles P-C4'-P energy: -60.440 tors. eta vs tors. theta energy: -103.116 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1173.010052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.010052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.004057 (E_RNA) where: Base-Base interactions energy: -797.687 where: short stacking energy: -357.160 Base-Backbone interact. energy: -0.787 local terms energy: -377.530528 where: bonds (distance) C4'-P energy: -72.957 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -61.870 tors. eta vs tors. theta energy: -101.146 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1152.160228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.160228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.175487 (E_RNA) where: Base-Base interactions energy: -802.972 where: short stacking energy: -362.945 Base-Backbone interact. energy: -1.720 local terms energy: -351.483620 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -110.533 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1146.492853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.492853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.092002 (E_RNA) where: Base-Base interactions energy: -789.414 where: short stacking energy: -358.747 Base-Backbone interact. energy: -1.140 local terms energy: -358.537538 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -67.872 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -104.449 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1011.412304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.412304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.528392 (E_RNA) where: Base-Base interactions energy: -732.193 where: short stacking energy: -305.040 Base-Backbone interact. energy: 2.403 local terms energy: -286.738307 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -975.878798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.878798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.298728 (E_RNA) where: Base-Base interactions energy: -657.801 where: short stacking energy: -276.542 Base-Backbone interact. energy: -0.124 local terms energy: -322.374519 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -73.643 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -81.576 Dist. restrs. and SS energy: 4.420 (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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -879.622805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.622805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.821176 (E_RNA) where: Base-Base interactions energy: -585.944 where: short stacking energy: -254.818 Base-Backbone interact. energy: -2.895 local terms energy: -302.981780 where: bonds (distance) C4'-P energy: -66.233 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1286.878050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.878050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.820743 (E_RNA) where: Base-Base interactions energy: -872.068 where: short stacking energy: -413.431 Base-Backbone interact. energy: -1.327 local terms energy: -416.426223 where: bonds (distance) C4'-P energy: -79.234 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -89.490 flat angles P-C4'-P energy: -60.621 tors. eta vs tors. theta energy: -126.121 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1260.852292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.852292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.291719 (E_RNA) where: Base-Base interactions energy: -847.927 where: short stacking energy: -371.616 Base-Backbone interact. energy: -2.124 local terms energy: -413.240723 where: bonds (distance) C4'-P energy: -78.365 bonds (distance) P-C4' energy: -68.339 flat angles C4'-P-C4' energy: -89.497 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -110.092 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1231.263801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.263801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.477100 (E_RNA) where: Base-Base interactions energy: -839.134 where: short stacking energy: -383.404 Base-Backbone interact. energy: -1.203 local terms energy: -393.140605 where: bonds (distance) C4'-P energy: -67.154 bonds (distance) P-C4' energy: -68.244 flat angles C4'-P-C4' energy: -83.871 flat angles P-C4'-P energy: -57.635 tors. eta vs tors. theta energy: -116.236 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1197.239556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.239556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.320774 (E_RNA) where: Base-Base interactions energy: -830.003 where: short stacking energy: -370.492 Base-Backbone interact. energy: 2.849 local terms energy: -372.166913 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -76.184 flat angles P-C4'-P energy: -49.202 tors. eta vs tors. theta energy: -113.721 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1173.295534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.295534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.375677 (E_RNA) where: Base-Base interactions energy: -811.208 where: short stacking energy: -355.698 Base-Backbone interact. energy: -1.177 local terms energy: -362.990306 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -65.070 flat angles C4'-P-C4' energy: -82.984 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -108.984 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1147.294804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.294804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.516695 (E_RNA) where: Base-Base interactions energy: -798.733 where: short stacking energy: -350.955 Base-Backbone interact. energy: -1.018 local terms energy: -350.765757 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -46.470 tors. eta vs tors. theta energy: -104.456 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1134.756101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.756101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.110758 (E_RNA) where: Base-Base interactions energy: -792.962 where: short stacking energy: -350.386 Base-Backbone interact. energy: -0.925 local terms energy: -343.223011 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -63.844 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -106.971 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1010.743230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.743230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.882278 (E_RNA) where: Base-Base interactions energy: -711.954 where: short stacking energy: -296.653 Base-Backbone interact. energy: 3.598 local terms energy: -308.526322 where: bonds (distance) C4'-P energy: -63.629 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -83.493 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1030.138901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.138901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.089670 (E_RNA) where: Base-Base interactions energy: -701.958 where: short stacking energy: -301.305 Base-Backbone interact. energy: 0.030 local terms energy: -336.161344 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -73.426 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -86.350 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -873.990547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.990547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.218466 (E_RNA) where: Base-Base interactions energy: -590.774 where: short stacking energy: -253.634 Base-Backbone interact. energy: 7.618 local terms energy: -307.062645 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -65.907 flat angles C4'-P-C4' energy: -67.788 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: 16.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1282.473766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.473766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.427283 (E_RNA) where: Base-Base interactions energy: -869.940 where: short stacking energy: -398.779 Base-Backbone interact. energy: -0.512 local terms energy: -414.975743 where: bonds (distance) C4'-P energy: -74.694 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -88.445 flat angles P-C4'-P energy: -61.613 tors. eta vs tors. theta energy: -119.915 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1255.183411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.183411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.192510 (E_RNA) where: Base-Base interactions energy: -853.240 where: short stacking energy: -382.173 Base-Backbone interact. energy: -1.973 local terms energy: -401.980127 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -82.695 flat angles C4'-P-C4' energy: -86.531 flat angles P-C4'-P energy: -55.671 tors. eta vs tors. theta energy: -111.084 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1254.378874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.378874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.979285 (E_RNA) where: Base-Base interactions energy: -842.902 where: short stacking energy: -387.793 Base-Backbone interact. energy: -2.750 local terms energy: -411.327883 where: bonds (distance) C4'-P energy: -80.720 bonds (distance) P-C4' energy: -74.777 flat angles C4'-P-C4' energy: -85.064 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -112.347 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1224.072583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.072583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.509580 (E_RNA) where: Base-Base interactions energy: -855.275 where: short stacking energy: -387.443 Base-Backbone interact. energy: 1.310 local terms energy: -372.543950 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -110.144 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1188.713871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.713871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.792403 (E_RNA) where: Base-Base interactions energy: -809.848 where: short stacking energy: -362.075 Base-Backbone interact. energy: -0.649 local terms energy: -382.295600 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -82.688 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -111.197 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1152.425130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.425130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.474086 (E_RNA) where: Base-Base interactions energy: -798.135 where: short stacking energy: -341.350 Base-Backbone interact. energy: 0.086 local terms energy: -357.425137 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -81.288 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -97.628 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1137.876454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.876454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.209125 (E_RNA) where: Base-Base interactions energy: -796.078 where: short stacking energy: -339.765 Base-Backbone interact. energy: -0.492 local terms energy: -344.639386 where: bonds (distance) C4'-P energy: -61.759 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -74.918 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -106.517 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1034.412710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.412710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.017122 (E_RNA) where: Base-Base interactions energy: -725.919 where: short stacking energy: -309.374 Base-Backbone interact. energy: 8.112 local terms energy: -321.210300 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -74.120 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -97.342 Dist. restrs. and SS energy: 4.604 (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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1002.385490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.385490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.061532 (E_RNA) where: Base-Base interactions energy: -690.226 where: short stacking energy: -304.505 Base-Backbone interact. energy: 0.042 local terms energy: -315.877710 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -91.342 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -836.261541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.261541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.014491 (E_RNA) where: Base-Base interactions energy: -567.600 where: short stacking energy: -239.045 Base-Backbone interact. energy: -0.847 local terms energy: -276.567390 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1280.292676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.292676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.739242 (E_RNA) where: Base-Base interactions energy: -867.133 where: short stacking energy: -385.640 Base-Backbone interact. energy: -1.276 local terms energy: -413.329551 where: bonds (distance) C4'-P energy: -81.609 bonds (distance) P-C4' energy: -79.366 flat angles C4'-P-C4' energy: -80.664 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -113.617 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1258.671712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.671712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.999591 (E_RNA) where: Base-Base interactions energy: -833.770 where: short stacking energy: -370.884 Base-Backbone interact. energy: -0.326 local terms energy: -426.903858 where: bonds (distance) C4'-P energy: -71.434 bonds (distance) P-C4' energy: -90.365 flat angles C4'-P-C4' energy: -86.568 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -118.650 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1226.884790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.884790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.464948 (E_RNA) where: Base-Base interactions energy: -834.079 where: short stacking energy: -375.954 Base-Backbone interact. energy: -1.771 local terms energy: -392.614011 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -70.741 flat angles C4'-P-C4' energy: -85.944 flat angles P-C4'-P energy: -58.556 tors. eta vs tors. theta energy: -110.276 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1199.969594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.969594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.447765 (E_RNA) where: Base-Base interactions energy: -809.296 where: short stacking energy: -342.089 Base-Backbone interact. energy: -2.062 local terms energy: -392.089150 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -68.862 flat angles C4'-P-C4' energy: -80.387 flat angles P-C4'-P energy: -62.189 tors. eta vs tors. theta energy: -100.417 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1195.677258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.677258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.983992 (E_RNA) where: Base-Base interactions energy: -822.204 where: short stacking energy: -379.019 Base-Backbone interact. energy: -0.696 local terms energy: -376.084172 where: bonds (distance) C4'-P energy: -64.287 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -118.843 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1153.188414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.188414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.789202 (E_RNA) where: Base-Base interactions energy: -784.956 where: short stacking energy: -345.713 Base-Backbone interact. energy: -0.248 local terms energy: -371.584649 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -60.081 tors. eta vs tors. theta energy: -100.119 Dist. restrs. and SS energy: 3.601 (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: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1130.916991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.916991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.007108 (E_RNA) where: Base-Base interactions energy: -782.810 where: short stacking energy: -336.366 Base-Backbone interact. energy: -1.399 local terms energy: -349.797814 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -66.738 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -101.964 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1045.714483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.714483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.563945 (E_RNA) where: Base-Base interactions energy: -739.854 where: short stacking energy: -325.795 Base-Backbone interact. energy: 2.115 local terms energy: -314.824878 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -89.248 Dist. restrs. and SS energy: 6.849 (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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -994.667673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.667673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.439630 (E_RNA) where: Base-Base interactions energy: -669.730 where: short stacking energy: -279.100 Base-Backbone interact. energy: -4.416 local terms energy: -324.293921 where: bonds (distance) C4'-P energy: -62.515 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -82.174 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -865.055697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.055697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.089532 (E_RNA) where: Base-Base interactions energy: -603.843 where: short stacking energy: -247.175 Base-Backbone interact. energy: 1.801 local terms energy: -273.047266 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -66.363 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1304.900004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.900004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.161635 (E_RNA) where: Base-Base interactions energy: -879.006 where: short stacking energy: -391.598 Base-Backbone interact. energy: -0.999 local terms energy: -427.156805 where: bonds (distance) C4'-P energy: -68.807 bonds (distance) P-C4' energy: -82.411 flat angles C4'-P-C4' energy: -92.789 flat angles P-C4'-P energy: -60.081 tors. eta vs tors. theta energy: -123.069 Dist. restrs. and SS energy: 2.262 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1277.837408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.837408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.327346 (E_RNA) where: Base-Base interactions energy: -867.420 where: short stacking energy: -389.673 Base-Backbone interact. energy: -0.756 local terms energy: -414.151530 where: bonds (distance) C4'-P energy: -73.832 bonds (distance) P-C4' energy: -76.880 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -62.280 tors. eta vs tors. theta energy: -116.599 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1226.272700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.272700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.778788 (E_RNA) where: Base-Base interactions energy: -844.362 where: short stacking energy: -365.727 Base-Backbone interact. energy: -0.187 local terms energy: -385.229691 where: bonds (distance) C4'-P energy: -71.178 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -81.019 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -109.901 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1218.115704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.115704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.045045 (E_RNA) where: Base-Base interactions energy: -821.232 where: short stacking energy: -382.720 Base-Backbone interact. energy: -1.010 local terms energy: -398.802611 where: bonds (distance) C4'-P energy: -68.021 bonds (distance) P-C4' energy: -73.273 flat angles C4'-P-C4' energy: -88.050 flat angles P-C4'-P energy: -60.631 tors. eta vs tors. theta energy: -108.827 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1216.161914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.161914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.956468 (E_RNA) where: Base-Base interactions energy: -825.813 where: short stacking energy: -350.356 Base-Backbone interact. energy: -0.719 local terms energy: -391.424112 where: bonds (distance) C4'-P energy: -72.462 bonds (distance) P-C4' energy: -72.508 flat angles C4'-P-C4' energy: -80.127 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -113.299 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1160.203709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.203709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.203685 (E_RNA) where: Base-Base interactions energy: -783.354 where: short stacking energy: -334.639 Base-Backbone interact. energy: -3.100 local terms energy: -376.749429 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -75.507 flat angles C4'-P-C4' energy: -78.778 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -104.315 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1142.301248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.301248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.450735 (E_RNA) where: Base-Base interactions energy: -789.874 where: short stacking energy: -351.473 Base-Backbone interact. energy: -1.542 local terms energy: -354.034395 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -65.998 flat angles C4'-P-C4' energy: -76.558 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -103.823 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1029.204782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.204782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.333592 (E_RNA) where: Base-Base interactions energy: -712.198 where: short stacking energy: -299.608 Base-Backbone interact. energy: 1.731 local terms energy: -321.866855 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1002.438298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.438298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.069602 (E_RNA) where: Base-Base interactions energy: -678.254 where: short stacking energy: -306.315 Base-Backbone interact. energy: -0.926 local terms energy: -333.889862 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -101.276 Dist. restrs. and SS energy: 10.631 (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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -886.692193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.692193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.096126 (E_RNA) where: Base-Base interactions energy: -590.966 where: short stacking energy: -234.258 Base-Backbone interact. energy: -2.069 local terms energy: -301.061580 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -73.450 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: 7.404 (S_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: 300 Temperature: 0.900000 Total energy: -1274.364314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.364314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.956457 (E_RNA) where: Base-Base interactions energy: -860.887 where: short stacking energy: -391.133 Base-Backbone interact. energy: -0.671 local terms energy: -414.398983 where: bonds (distance) C4'-P energy: -74.502 bonds (distance) P-C4' energy: -76.252 flat angles C4'-P-C4' energy: -82.845 flat angles P-C4'-P energy: -63.387 tors. eta vs tors. theta energy: -117.412 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1266.745678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.745678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.929296 (E_RNA) where: Base-Base interactions energy: -854.139 where: short stacking energy: -378.790 Base-Backbone interact. energy: -0.481 local terms energy: -414.309062 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -77.918 flat angles C4'-P-C4' energy: -84.609 flat angles P-C4'-P energy: -62.000 tors. eta vs tors. theta energy: -121.755 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1219.981127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.981127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.346350 (E_RNA) where: Base-Base interactions energy: -828.930 where: short stacking energy: -364.005 Base-Backbone interact. energy: -1.194 local terms energy: -392.222552 where: bonds (distance) C4'-P energy: -78.088 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -84.975 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -107.948 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1197.022557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.022557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.144024 (E_RNA) where: Base-Base interactions energy: -810.537 where: short stacking energy: -355.510 Base-Backbone interact. energy: -0.598 local terms energy: -388.009341 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -72.840 flat angles C4'-P-C4' energy: -79.459 flat angles P-C4'-P energy: -58.699 tors. eta vs tors. theta energy: -111.556 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1199.972452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.972452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.778348 (E_RNA) where: Base-Base interactions energy: -825.829 where: short stacking energy: -360.708 Base-Backbone interact. energy: -1.030 local terms energy: -374.919980 where: bonds (distance) C4'-P energy: -67.687 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -81.906 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -116.197 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1144.012149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.012149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.678952 (E_RNA) where: Base-Base interactions energy: -794.635 where: short stacking energy: -348.290 Base-Backbone interact. energy: 0.703 local terms energy: -352.747438 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -80.038 flat angles P-C4'-P energy: -52.550 tors. eta vs tors. theta energy: -101.793 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1180.347822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.347822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.578147 (E_RNA) where: Base-Base interactions energy: -817.852 where: short stacking energy: -361.741 Base-Backbone interact. energy: -1.338 local terms energy: -363.387927 where: bonds (distance) C4'-P energy: -64.512 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -55.314 tors. eta vs tors. theta energy: -111.428 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1010.378786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.378786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.535235 (E_RNA) where: Base-Base interactions energy: -707.653 where: short stacking energy: -288.817 Base-Backbone interact. energy: 1.291 local terms energy: -308.172963 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: 4.156 (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: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -977.805505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.805505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.577136 (E_RNA) where: Base-Base interactions energy: -684.436 where: short stacking energy: -290.493 Base-Backbone interact. energy: -1.169 local terms energy: -302.971992 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -82.108 Dist. restrs. and SS energy: 10.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -859.181108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.181108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.955067 (E_RNA) where: Base-Base interactions energy: -570.981 where: short stacking energy: -224.718 Base-Backbone interact. energy: -1.000 local terms energy: -293.973294 where: bonds (distance) C4'-P energy: -64.251 bonds (distance) P-C4' energy: -68.857 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 6.774 (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: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1292.611992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.611992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.502322 (E_RNA) where: Base-Base interactions energy: -871.660 where: short stacking energy: -389.913 Base-Backbone interact. energy: -0.771 local terms energy: -422.071124 where: bonds (distance) C4'-P energy: -69.733 bonds (distance) P-C4' energy: -72.752 flat angles C4'-P-C4' energy: -93.109 flat angles P-C4'-P energy: -67.130 tors. eta vs tors. theta energy: -119.346 Dist. restrs. and SS energy: 1.890 (S_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: 301 Temperature: 0.950000 Total energy: -1249.741640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.741640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.506709 (E_RNA) where: Base-Base interactions energy: -838.270 where: short stacking energy: -383.810 Base-Backbone interact. energy: 0.113 local terms energy: -413.350085 where: bonds (distance) C4'-P energy: -78.764 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -83.147 flat angles P-C4'-P energy: -65.982 tors. eta vs tors. theta energy: -109.490 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1250.186838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.186838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.557782 (E_RNA) where: Base-Base interactions energy: -851.429 where: short stacking energy: -383.649 Base-Backbone interact. energy: -0.862 local terms energy: -400.267346 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -84.118 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -118.907 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1213.664687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.664687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.896932 (E_RNA) where: Base-Base interactions energy: -829.946 where: short stacking energy: -376.819 Base-Backbone interact. energy: -1.396 local terms energy: -384.555150 where: bonds (distance) C4'-P energy: -79.323 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -70.751 flat angles P-C4'-P energy: -59.551 tors. eta vs tors. theta energy: -114.846 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1202.579615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.579615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.476350 (E_RNA) where: Base-Base interactions energy: -817.475 where: short stacking energy: -353.540 Base-Backbone interact. energy: -0.382 local terms energy: -386.619620 where: bonds (distance) C4'-P energy: -70.598 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -76.782 flat angles P-C4'-P energy: -60.217 tors. eta vs tors. theta energy: -113.043 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1146.133618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.133618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.529415 (E_RNA) where: Base-Base interactions energy: -785.254 where: short stacking energy: -336.002 Base-Backbone interact. energy: -2.662 local terms energy: -360.613421 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -75.783 flat angles C4'-P-C4' energy: -73.897 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -100.006 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1097.308147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.308147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.147650 (E_RNA) where: Base-Base interactions energy: -753.169 where: short stacking energy: -332.478 Base-Backbone interact. energy: -1.049 local terms energy: -346.930286 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -58.215 tors. eta vs tors. theta energy: -98.651 Dist. restrs. and SS energy: 3.840 (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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1050.919467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.919467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.405832 (E_RNA) where: Base-Base interactions energy: -709.934 where: short stacking energy: -320.623 Base-Backbone interact. energy: 0.480 local terms energy: -346.951832 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -66.374 flat angles C4'-P-C4' energy: -74.868 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -93.003 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -952.433834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.433834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.024140 (E_RNA) where: Base-Base interactions energy: -673.159 where: short stacking energy: -291.683 Base-Backbone interact. energy: -1.736 local terms energy: -286.128977 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -70.369 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -899.834063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.834063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.707576 (E_RNA) where: Base-Base interactions energy: -628.516 where: short stacking energy: -256.875 Base-Backbone interact. energy: 0.911 local terms energy: -280.102725 where: bonds (distance) C4'-P energy: -55.754 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1283.105055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.105055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.051201 (E_RNA) where: Base-Base interactions energy: -879.949 where: short stacking energy: -398.421 Base-Backbone interact. energy: -0.361 local terms energy: -404.740981 where: bonds (distance) C4'-P energy: -63.203 bonds (distance) P-C4' energy: -70.999 flat angles C4'-P-C4' energy: -88.809 flat angles P-C4'-P energy: -62.552 tors. eta vs tors. theta energy: -119.178 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1270.951549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.951549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.578183 (E_RNA) where: Base-Base interactions energy: -862.533 where: short stacking energy: -376.234 Base-Backbone interact. energy: -0.368 local terms energy: -409.676848 where: bonds (distance) C4'-P energy: -81.075 bonds (distance) P-C4' energy: -67.410 flat angles C4'-P-C4' energy: -92.278 flat angles P-C4'-P energy: -57.534 tors. eta vs tors. theta energy: -111.379 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1248.080169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.080169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.942294 (E_RNA) where: Base-Base interactions energy: -846.705 where: short stacking energy: -377.734 Base-Backbone interact. energy: 0.042 local terms energy: -404.279515 where: bonds (distance) C4'-P energy: -72.826 bonds (distance) P-C4' energy: -73.705 flat angles C4'-P-C4' energy: -85.569 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -112.587 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1213.667378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.667378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.089510 (E_RNA) where: Base-Base interactions energy: -847.801 where: short stacking energy: -368.002 Base-Backbone interact. energy: -1.764 local terms energy: -366.524011 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -66.959 flat angles C4'-P-C4' energy: -73.162 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -111.130 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1158.396733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.396733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.079070 (E_RNA) where: Base-Base interactions energy: -800.355 where: short stacking energy: -338.849 Base-Backbone interact. energy: -0.931 local terms energy: -358.793112 where: bonds (distance) C4'-P energy: -70.770 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -73.358 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -103.390 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1181.117372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.117372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.865328 (E_RNA) where: Base-Base interactions energy: -811.292 where: short stacking energy: -353.108 Base-Backbone interact. energy: -0.244 local terms energy: -375.329054 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -75.476 flat angles C4'-P-C4' energy: -83.090 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -109.830 Dist. restrs. and SS energy: 5.748 (S_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: -1112.173883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.173883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.232762 (E_RNA) where: Base-Base interactions energy: -768.285 where: short stacking energy: -342.091 Base-Backbone interact. energy: 2.892 local terms energy: -349.839718 where: bonds (distance) C4'-P energy: -74.256 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -103.598 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1001.636384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.636384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.474640 (E_RNA) where: Base-Base interactions energy: -684.750 where: short stacking energy: -278.449 Base-Backbone interact. energy: -0.537 local terms energy: -320.187487 where: bonds (distance) C4'-P energy: -75.155 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -84.105 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -958.632257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.632257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.616732 (E_RNA) where: Base-Base interactions energy: -658.037 where: short stacking energy: -262.055 Base-Backbone interact. energy: -0.692 local terms energy: -303.887859 where: bonds (distance) C4'-P energy: -58.304 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -74.016 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -887.909007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.909007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.817743 (E_RNA) where: Base-Base interactions energy: -606.759 where: short stacking energy: -246.849 Base-Backbone interact. energy: -1.887 local terms energy: -293.171471 where: bonds (distance) C4'-P energy: -60.471 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: 13.909 (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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1290.788563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.788563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.906377 (E_RNA) where: Base-Base interactions energy: -857.099 where: short stacking energy: -402.254 Base-Backbone interact. energy: -2.023 local terms energy: -434.784108 where: bonds (distance) C4'-P energy: -76.057 bonds (distance) P-C4' energy: -85.001 flat angles C4'-P-C4' energy: -86.017 flat angles P-C4'-P energy: -60.468 tors. eta vs tors. theta energy: -127.240 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1270.962323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.962323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.360579 (E_RNA) where: Base-Base interactions energy: -874.587 where: short stacking energy: -399.271 Base-Backbone interact. energy: -1.704 local terms energy: -397.069487 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -82.385 flat angles P-C4'-P energy: -63.117 tors. eta vs tors. theta energy: -116.613 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1264.152352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.152352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.493549 (E_RNA) where: Base-Base interactions energy: -845.010 where: short stacking energy: -384.149 Base-Backbone interact. energy: 0.699 local terms energy: -421.182518 where: bonds (distance) C4'-P energy: -79.765 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -89.760 flat angles P-C4'-P energy: -62.311 tors. eta vs tors. theta energy: -114.705 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1224.442519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.442519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.646495 (E_RNA) where: Base-Base interactions energy: -841.571 where: short stacking energy: -367.068 Base-Backbone interact. energy: -1.054 local terms energy: -384.021344 where: bonds (distance) C4'-P energy: -71.613 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -58.018 tors. eta vs tors. theta energy: -110.240 Dist. restrs. and SS energy: 2.204 (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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1157.192776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.192776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.863014 (E_RNA) where: Base-Base interactions energy: -784.197 where: short stacking energy: -334.056 Base-Backbone interact. energy: -0.559 local terms energy: -374.106287 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -73.514 flat angles C4'-P-C4' energy: -75.219 flat angles P-C4'-P energy: -58.872 tors. eta vs tors. theta energy: -104.838 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1168.420902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.420902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.791463 (E_RNA) where: Base-Base interactions energy: -816.474 where: short stacking energy: -364.032 Base-Backbone interact. energy: -1.806 local terms energy: -352.511853 where: bonds (distance) C4'-P energy: -63.934 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -83.148 flat angles P-C4'-P energy: -50.072 tors. eta vs tors. theta energy: -107.929 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1120.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.034743 (E_RNA) where: Base-Base interactions energy: -772.858 where: short stacking energy: -349.496 Base-Backbone interact. energy: -0.782 local terms energy: -350.395142 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -63.849 flat angles C4'-P-C4' energy: -76.109 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -101.328 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1024.609177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.609177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.885725 (E_RNA) where: Base-Base interactions energy: -703.604 where: short stacking energy: -292.944 Base-Backbone interact. energy: 0.376 local terms energy: -326.656966 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -80.896 flat angles P-C4'-P energy: -48.259 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -975.314779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.314779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.081117 (E_RNA) where: Base-Base interactions energy: -672.937 where: short stacking energy: -281.971 Base-Backbone interact. energy: 0.396 local terms energy: -307.540917 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -69.712 flat angles P-C4'-P energy: -51.759 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -817.661884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.661884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.111726 (E_RNA) where: Base-Base interactions energy: -552.824 where: short stacking energy: -217.926 Base-Backbone interact. energy: -1.008 local terms energy: -283.279627 where: bonds (distance) C4'-P energy: -73.099 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 19.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1303.647025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.647025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.140748 (E_RNA) where: Base-Base interactions energy: -875.669 where: short stacking energy: -409.795 Base-Backbone interact. energy: -0.363 local terms energy: -430.108245 where: bonds (distance) C4'-P energy: -79.209 bonds (distance) P-C4' energy: -71.233 flat angles C4'-P-C4' energy: -92.191 flat angles P-C4'-P energy: -60.437 tors. eta vs tors. theta energy: -127.039 Dist. restrs. and SS energy: 2.494 (S_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: -1275.089672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.089672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.035648 (E_RNA) where: Base-Base interactions energy: -858.579 where: short stacking energy: -392.999 Base-Backbone interact. energy: -0.136 local terms energy: -419.319808 where: bonds (distance) C4'-P energy: -79.753 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -87.606 flat angles P-C4'-P energy: -57.488 tors. eta vs tors. theta energy: -121.899 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1215.185038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.185038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.075077 (E_RNA) where: Base-Base interactions energy: -836.753 where: short stacking energy: -374.099 Base-Backbone interact. energy: -0.118 local terms energy: -381.203224 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -72.063 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -110.140 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1223.361194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.361194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.820032 (E_RNA) where: Base-Base interactions energy: -828.451 where: short stacking energy: -362.494 Base-Backbone interact. energy: 1.059 local terms energy: -399.427914 where: bonds (distance) C4'-P energy: -73.278 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -60.765 tors. eta vs tors. theta energy: -116.390 Dist. restrs. and SS energy: 3.459 (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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1146.781799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.781799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.313044 (E_RNA) where: Base-Base interactions energy: -785.915 where: short stacking energy: -350.885 Base-Backbone interact. energy: -1.551 local terms energy: -361.847057 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -74.644 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -107.468 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1178.801471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.801471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.702550 (E_RNA) where: Base-Base interactions energy: -832.248 where: short stacking energy: -370.783 Base-Backbone interact. energy: -1.321 local terms energy: -348.133490 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -87.668 flat angles P-C4'-P energy: -60.558 tors. eta vs tors. theta energy: -105.073 Dist. restrs. and SS energy: 2.901 (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: 304 Temperature: 1.200000 Total energy: -1115.405141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.405141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.226744 (E_RNA) where: Base-Base interactions energy: -782.254 where: short stacking energy: -333.077 Base-Backbone interact. energy: -2.169 local terms energy: -332.803652 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -101.831 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1014.344876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.344876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.602584 (E_RNA) where: Base-Base interactions energy: -694.797 where: short stacking energy: -296.761 Base-Backbone interact. energy: -1.777 local terms energy: -324.028769 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -60.949 flat angles C4'-P-C4' energy: -74.881 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -88.530 Dist. restrs. and SS energy: 6.258 (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: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -964.226766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.226766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.421547 (E_RNA) where: Base-Base interactions energy: -662.877 where: short stacking energy: -287.763 Base-Backbone interact. energy: -0.056 local terms energy: -310.488183 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -62.100 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -80.409 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -877.976186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.976186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.810675 (E_RNA) where: Base-Base interactions energy: -602.786 where: short stacking energy: -251.634 Base-Backbone interact. energy: 1.589 local terms energy: -291.613800 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -48.639 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 14.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1306.378217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.378217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.553869 (E_RNA) where: Base-Base interactions energy: -879.006 where: short stacking energy: -403.497 Base-Backbone interact. energy: 3.621 local terms energy: -433.169214 where: bonds (distance) C4'-P energy: -72.945 bonds (distance) P-C4' energy: -83.967 flat angles C4'-P-C4' energy: -89.771 flat angles P-C4'-P energy: -59.867 tors. eta vs tors. theta energy: -126.619 Dist. restrs. and SS energy: 2.176 (S_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: -1262.006457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.006457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.851545 (E_RNA) where: Base-Base interactions energy: -862.824 where: short stacking energy: -383.320 Base-Backbone interact. energy: -1.505 local terms energy: -398.522232 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -68.508 flat angles C4'-P-C4' energy: -86.810 flat angles P-C4'-P energy: -64.854 tors. eta vs tors. theta energy: -111.926 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1228.063530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.063530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.634335 (E_RNA) where: Base-Base interactions energy: -837.110 where: short stacking energy: -378.362 Base-Backbone interact. energy: -2.102 local terms energy: -390.422934 where: bonds (distance) C4'-P energy: -71.265 bonds (distance) P-C4' energy: -74.902 flat angles C4'-P-C4' energy: -88.052 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -104.211 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1190.935559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.935559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.771955 (E_RNA) where: Base-Base interactions energy: -810.209 where: short stacking energy: -346.836 Base-Backbone interact. energy: -0.886 local terms energy: -382.676768 where: bonds (distance) C4'-P energy: -73.003 bonds (distance) P-C4' energy: -68.994 flat angles C4'-P-C4' energy: -79.359 flat angles P-C4'-P energy: -56.245 tors. eta vs tors. theta energy: -105.076 Dist. restrs. and SS energy: 2.836 (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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1145.705460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.705460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.628019 (E_RNA) where: Base-Base interactions energy: -784.322 where: short stacking energy: -351.636 Base-Backbone interact. energy: -0.918 local terms energy: -363.387356 where: bonds (distance) C4'-P energy: -68.491 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -71.963 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -105.687 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1154.703860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.703860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.637028 (E_RNA) where: Base-Base interactions energy: -813.122 where: short stacking energy: -345.843 Base-Backbone interact. energy: -1.655 local terms energy: -343.859706 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -106.911 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1120.198324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.198324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.777293 (E_RNA) where: Base-Base interactions energy: -767.351 where: short stacking energy: -339.397 Base-Backbone interact. energy: -0.979 local terms energy: -357.447419 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -78.016 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -111.941 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -983.805115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.805115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.640297 (E_RNA) where: Base-Base interactions energy: -686.348 where: short stacking energy: -292.899 Base-Backbone interact. energy: -0.006 local terms energy: -304.286435 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -79.124 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -974.365035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.365035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.091874 (E_RNA) where: Base-Base interactions energy: -671.312 where: short stacking energy: -271.960 Base-Backbone interact. energy: -1.337 local terms energy: -307.442430 where: bonds (distance) C4'-P energy: -67.034 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -83.104 Dist. restrs. and SS energy: 5.727 (S_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: 305 Temperature: 1.350000 Total energy: -858.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.294490 (E_RNA) where: Base-Base interactions energy: -590.246 where: short stacking energy: -254.081 Base-Backbone interact. energy: -1.222 local terms energy: -281.826438 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -69.914 Dist. restrs. and SS energy: 14.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1285.391062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.391062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.060013 (E_RNA) where: Base-Base interactions energy: -877.485 where: short stacking energy: -389.682 Base-Backbone interact. energy: -1.291 local terms energy: -410.284514 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -81.078 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -63.683 tors. eta vs tors. theta energy: -116.693 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1259.495018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.495018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.951195 (E_RNA) where: Base-Base interactions energy: -846.956 where: short stacking energy: -393.921 Base-Backbone interact. energy: -1.063 local terms energy: -412.931946 where: bonds (distance) C4'-P energy: -81.043 bonds (distance) P-C4' energy: -71.329 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -121.603 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1224.484303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.484303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.855791 (E_RNA) where: Base-Base interactions energy: -841.205 where: short stacking energy: -379.919 Base-Backbone interact. energy: 0.592 local terms energy: -388.242891 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -81.637 flat angles C4'-P-C4' energy: -77.616 flat angles P-C4'-P energy: -58.157 tors. eta vs tors. theta energy: -112.568 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1189.238756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.238756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.713158 (E_RNA) where: Base-Base interactions energy: -822.394 where: short stacking energy: -351.692 Base-Backbone interact. energy: 0.089 local terms energy: -369.408469 where: bonds (distance) C4'-P energy: -70.414 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -107.518 Dist. restrs. and SS energy: 2.474 (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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1168.173374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.173374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.260132 (E_RNA) where: Base-Base interactions energy: -791.579 where: short stacking energy: -354.424 Base-Backbone interact. energy: 2.433 local terms energy: -381.113813 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -80.714 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -111.427 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1137.261541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.261541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.178523 (E_RNA) where: Base-Base interactions energy: -789.894 where: short stacking energy: -364.367 Base-Backbone interact. energy: -0.500 local terms energy: -348.784317 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -75.659 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -113.042 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1138.783276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.783276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.564252 (E_RNA) where: Base-Base interactions energy: -812.148 where: short stacking energy: -347.904 Base-Backbone interact. energy: -0.082 local terms energy: -331.334107 where: bonds (distance) C4'-P energy: -71.279 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -103.023 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1000.587488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.587488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.138456 (E_RNA) where: Base-Base interactions energy: -694.312 where: short stacking energy: -296.952 Base-Backbone interact. energy: -1.007 local terms energy: -315.819804 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -65.126 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -86.988 Dist. restrs. and SS energy: 10.551 (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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -991.876479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.876479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.752832 (E_RNA) where: Base-Base interactions energy: -681.372 where: short stacking energy: -277.730 Base-Backbone interact. energy: 1.727 local terms energy: -318.108001 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -47.895 tors. eta vs tors. theta energy: -78.183 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -865.334538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.334538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.321401 (E_RNA) where: Base-Base interactions energy: -582.350 where: short stacking energy: -240.539 Base-Backbone interact. energy: -1.249 local terms energy: -291.722946 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -81.340 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1292.878221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.878221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.193134 (E_RNA) where: Base-Base interactions energy: -874.952 where: short stacking energy: -399.864 Base-Backbone interact. energy: -0.736 local terms energy: -419.504784 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -88.755 flat angles C4'-P-C4' energy: -85.403 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -117.818 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1244.854974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.277053 (E_RNA) where: Base-Base interactions energy: -861.849 where: short stacking energy: -387.739 Base-Backbone interact. energy: -0.748 local terms energy: -384.680300 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -82.132 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -115.181 Dist. restrs. and SS energy: 2.422 (S_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: 307 Temperature: 1.000000 Total energy: -1238.475804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.475804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.064661 (E_RNA) where: Base-Base interactions energy: -847.151 where: short stacking energy: -368.637 Base-Backbone interact. energy: -1.120 local terms energy: -391.793647 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -74.130 flat angles C4'-P-C4' energy: -81.675 flat angles P-C4'-P energy: -62.355 tors. eta vs tors. theta energy: -116.311 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1190.147384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.147384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.457788 (E_RNA) where: Base-Base interactions energy: -808.424 where: short stacking energy: -352.791 Base-Backbone interact. energy: 0.369 local terms energy: -384.402334 where: bonds (distance) C4'-P energy: -67.426 bonds (distance) P-C4' energy: -71.897 flat angles C4'-P-C4' energy: -82.160 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -105.430 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1185.087375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.087375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.056850 (E_RNA) where: Base-Base interactions energy: -831.965 where: short stacking energy: -361.087 Base-Backbone interact. energy: -0.284 local terms energy: -356.807167 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -80.000 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -110.917 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1148.380742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.380742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.823560 (E_RNA) where: Base-Base interactions energy: -786.783 where: short stacking energy: -340.539 Base-Backbone interact. energy: -1.717 local terms energy: -362.323172 where: bonds (distance) C4'-P energy: -61.087 bonds (distance) P-C4' energy: -75.273 flat angles C4'-P-C4' energy: -75.336 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -104.673 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1086.259203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.259203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.573779 (E_RNA) where: Base-Base interactions energy: -749.534 where: short stacking energy: -317.669 Base-Backbone interact. energy: -1.382 local terms energy: -338.657686 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -77.716 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -92.890 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1028.449660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.449660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.633765 (E_RNA) where: Base-Base interactions energy: -709.240 where: short stacking energy: -305.971 Base-Backbone interact. energy: -0.819 local terms energy: -324.574015 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -77.201 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -82.462 Dist. restrs. and SS energy: 6.184 (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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -984.518829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.518829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.901668 (E_RNA) where: Base-Base interactions energy: -686.379 where: short stacking energy: -302.961 Base-Backbone interact. energy: -0.677 local terms energy: -303.845905 where: bonds (distance) C4'-P energy: -68.817 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -79.625 Dist. restrs. and SS energy: 6.383 (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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -865.753541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.753541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.879234 (E_RNA) where: Base-Base interactions energy: -615.055 where: short stacking energy: -256.948 Base-Backbone interact. energy: 0.740 local terms energy: -262.564587 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1291.032077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.032077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.554278 (E_RNA) where: Base-Base interactions energy: -886.443 where: short stacking energy: -408.710 Base-Backbone interact. energy: -0.839 local terms energy: -406.272399 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -73.351 flat angles C4'-P-C4' energy: -84.075 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: -119.388 Dist. restrs. and SS energy: 2.522 (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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1245.625512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.625512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.266146 (E_RNA) where: Base-Base interactions energy: -840.036 where: short stacking energy: -377.294 Base-Backbone interact. energy: -2.290 local terms energy: -404.939715 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -87.036 flat angles P-C4'-P energy: -60.925 tors. eta vs tors. theta energy: -116.617 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1235.491997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.491997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.435079 (E_RNA) where: Base-Base interactions energy: -839.827 where: short stacking energy: -389.543 Base-Backbone interact. energy: -1.347 local terms energy: -397.261557 where: bonds (distance) C4'-P energy: -76.856 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -85.117 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -113.122 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1219.788076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.788076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.719842 (E_RNA) where: Base-Base interactions energy: -840.889 where: short stacking energy: -375.997 Base-Backbone interact. energy: -2.326 local terms energy: -380.504326 where: bonds (distance) C4'-P energy: -65.117 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -75.276 flat angles P-C4'-P energy: -57.015 tors. eta vs tors. theta energy: -112.349 Dist. restrs. and SS energy: 3.932 (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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1166.899286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.899286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.602784 (E_RNA) where: Base-Base interactions energy: -806.484 where: short stacking energy: -358.210 Base-Backbone interact. energy: -3.274 local terms energy: -360.845062 where: bonds (distance) C4'-P energy: -57.459 bonds (distance) P-C4' energy: -68.580 flat angles C4'-P-C4' energy: -76.422 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -102.604 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1158.281060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.281060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.051650 (E_RNA) where: Base-Base interactions energy: -794.884 where: short stacking energy: -361.445 Base-Backbone interact. energy: 0.552 local terms energy: -367.719456 where: bonds (distance) C4'-P energy: -60.889 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -82.104 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -113.468 Dist. restrs. and SS energy: 3.771 (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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1082.921545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.921545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.494867 (E_RNA) where: Base-Base interactions energy: -743.908 where: short stacking energy: -328.945 Base-Backbone interact. energy: -1.492 local terms energy: -340.094944 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -66.342 flat angles C4'-P-C4' energy: -70.994 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -105.202 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1000.571605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.571605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.535049 (E_RNA) where: Base-Base interactions energy: -709.106 where: short stacking energy: -297.720 Base-Backbone interact. energy: 1.321 local terms energy: -297.750789 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -78.916 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -964.257355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.257355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.641046 (E_RNA) where: Base-Base interactions energy: -655.161 where: short stacking energy: -268.017 Base-Backbone interact. energy: -2.552 local terms energy: -315.928099 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -54.042 tors. eta vs tors. theta energy: -76.143 Dist. restrs. and SS energy: 9.384 (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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -825.691101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.691101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.326764 (E_RNA) where: Base-Base interactions energy: -578.107 where: short stacking energy: -244.873 Base-Backbone interact. energy: 5.716 local terms energy: -266.936098 where: bonds (distance) C4'-P energy: -56.942 bonds (distance) P-C4' energy: -68.112 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 13.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1293.455334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.455334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.077911 (E_RNA) where: Base-Base interactions energy: -881.294 where: short stacking energy: -403.656 Base-Backbone interact. energy: -1.178 local terms energy: -413.605884 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -90.138 flat angles P-C4'-P energy: -60.025 tors. eta vs tors. theta energy: -119.459 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1253.000023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.000023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.532246 (E_RNA) where: Base-Base interactions energy: -872.028 where: short stacking energy: -401.388 Base-Backbone interact. energy: -0.812 local terms energy: -381.692825 where: bonds (distance) C4'-P energy: -61.401 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -82.914 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -118.066 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1241.187309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.187309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.961000 (E_RNA) where: Base-Base interactions energy: -869.778 where: short stacking energy: -391.416 Base-Backbone interact. energy: -0.613 local terms energy: -372.569921 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -70.513 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -53.183 tors. eta vs tors. theta energy: -114.003 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1200.654372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.654372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.928821 (E_RNA) where: Base-Base interactions energy: -817.520 where: short stacking energy: -365.534 Base-Backbone interact. energy: -1.044 local terms energy: -383.364757 where: bonds (distance) C4'-P energy: -70.032 bonds (distance) P-C4' energy: -72.039 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -59.820 tors. eta vs tors. theta energy: -109.259 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1157.187248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.187248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.371967 (E_RNA) where: Base-Base interactions energy: -797.139 where: short stacking energy: -334.542 Base-Backbone interact. energy: -2.779 local terms energy: -361.454167 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -76.785 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -97.641 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1153.156688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.156688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.923004 (E_RNA) where: Base-Base interactions energy: -787.836 where: short stacking energy: -353.458 Base-Backbone interact. energy: -0.334 local terms energy: -368.753671 where: bonds (distance) C4'-P energy: -69.772 bonds (distance) P-C4' energy: -69.833 flat angles C4'-P-C4' energy: -72.227 flat angles P-C4'-P energy: -49.217 tors. eta vs tors. theta energy: -107.704 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1068.221463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.221463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.712218 (E_RNA) where: Base-Base interactions energy: -731.258 where: short stacking energy: -324.269 Base-Backbone interact. energy: 0.199 local terms energy: -339.653395 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -74.224 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -94.777 Dist. restrs. and SS energy: 2.491 (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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -988.895322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.895322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.880478 (E_RNA) where: Base-Base interactions energy: -683.765 where: short stacking energy: -289.056 Base-Backbone interact. energy: -0.066 local terms energy: -310.049198 where: bonds (distance) C4'-P energy: -62.549 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -970.139685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.139685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.543452 (E_RNA) where: Base-Base interactions energy: -677.390 where: short stacking energy: -265.206 Base-Backbone interact. energy: -3.526 local terms energy: -308.628054 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -74.821 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -71.578 Dist. restrs. and SS energy: 19.404 (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: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -852.857481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.857481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.223879 (E_RNA) where: Base-Base interactions energy: -576.500 where: short stacking energy: -252.425 Base-Backbone interact. energy: -0.286 local terms energy: -301.437853 where: bonds (distance) C4'-P energy: -63.513 bonds (distance) P-C4' energy: -69.562 flat angles C4'-P-C4' energy: -62.483 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: 25.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1294.956497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.956497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.323632 (E_RNA) where: Base-Base interactions energy: -884.727 where: short stacking energy: -396.650 Base-Backbone interact. energy: 0.279 local terms energy: -412.875503 where: bonds (distance) C4'-P energy: -77.531 bonds (distance) P-C4' energy: -70.910 flat angles C4'-P-C4' energy: -87.208 flat angles P-C4'-P energy: -60.306 tors. eta vs tors. theta energy: -116.921 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1244.764261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.764261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.824857 (E_RNA) where: Base-Base interactions energy: -860.147 where: short stacking energy: -390.944 Base-Backbone interact. energy: -1.262 local terms energy: -385.415397 where: bonds (distance) C4'-P energy: -63.908 bonds (distance) P-C4' energy: -73.660 flat angles C4'-P-C4' energy: -83.749 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -117.183 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1232.838322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.838322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.354449 (E_RNA) where: Base-Base interactions energy: -851.458 where: short stacking energy: -387.616 Base-Backbone interact. energy: -0.412 local terms energy: -383.484785 where: bonds (distance) C4'-P energy: -73.652 bonds (distance) P-C4' energy: -69.120 flat angles C4'-P-C4' energy: -76.666 flat angles P-C4'-P energy: -53.407 tors. eta vs tors. theta energy: -110.640 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1221.475143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.475143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.125312 (E_RNA) where: Base-Base interactions energy: -835.259 where: short stacking energy: -373.523 Base-Backbone interact. energy: -0.130 local terms energy: -388.735791 where: bonds (distance) C4'-P energy: -69.911 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -86.607 flat angles P-C4'-P energy: -57.301 tors. eta vs tors. theta energy: -110.028 Dist. restrs. and SS energy: 2.650 (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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1170.234648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.234648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.897991 (E_RNA) where: Base-Base interactions energy: -799.002 where: short stacking energy: -361.035 Base-Backbone interact. energy: 0.048 local terms energy: -372.944160 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -51.904 tors. eta vs tors. theta energy: -112.444 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1147.909678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.909678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.637599 (E_RNA) where: Base-Base interactions energy: -770.165 where: short stacking energy: -348.653 Base-Backbone interact. energy: -0.935 local terms energy: -380.537786 where: bonds (distance) C4'-P energy: -73.502 bonds (distance) P-C4' energy: -81.115 flat angles C4'-P-C4' energy: -82.608 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -102.284 Dist. restrs. and SS energy: 3.728 (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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1111.150880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.150880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.579414 (E_RNA) where: Base-Base interactions energy: -758.891 where: short stacking energy: -326.984 Base-Backbone interact. energy: -1.354 local terms energy: -354.334064 where: bonds (distance) C4'-P energy: -70.768 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -95.939 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -986.557771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.557771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.491922 (E_RNA) where: Base-Base interactions energy: -697.029 where: short stacking energy: -304.982 Base-Backbone interact. energy: -0.402 local terms energy: -298.061088 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -70.643 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -77.104 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -913.339126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.339126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.219670 (E_RNA) where: Base-Base interactions energy: -641.827 where: short stacking energy: -268.951 Base-Backbone interact. energy: -0.946 local terms energy: -280.446333 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: 9.881 (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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -876.472819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.472819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.978287 (E_RNA) where: Base-Base interactions energy: -600.027 where: short stacking energy: -250.615 Base-Backbone interact. energy: -0.428 local terms energy: -284.522438 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -75.383 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -75.142 Dist. restrs. and SS energy: 8.505 (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: 311 Temperature: 0.900000 Total energy: -1292.656442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.656442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.099843 (E_RNA) where: Base-Base interactions energy: -873.945 where: short stacking energy: -384.700 Base-Backbone interact. energy: -3.116 local terms energy: -418.038109 where: bonds (distance) C4'-P energy: -75.266 bonds (distance) P-C4' energy: -72.276 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -65.244 tors. eta vs tors. theta energy: -114.837 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1247.726444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.726444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.178346 (E_RNA) where: Base-Base interactions energy: -864.820 where: short stacking energy: -395.143 Base-Backbone interact. energy: 0.626 local terms energy: -384.984313 where: bonds (distance) C4'-P energy: -68.260 bonds (distance) P-C4' energy: -75.738 flat angles C4'-P-C4' energy: -83.246 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -109.174 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1238.124488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.124488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.935699 (E_RNA) where: Base-Base interactions energy: -854.764 where: short stacking energy: -375.857 Base-Backbone interact. energy: -0.689 local terms energy: -385.482618 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -80.485 flat angles C4'-P-C4' energy: -81.430 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -111.491 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1202.706005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.706005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.869350 (E_RNA) where: Base-Base interactions energy: -825.311 where: short stacking energy: -371.553 Base-Backbone interact. energy: -0.533 local terms energy: -379.024942 where: bonds (distance) C4'-P energy: -70.987 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -84.220 flat angles P-C4'-P energy: -59.713 tors. eta vs tors. theta energy: -106.201 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1198.511628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.511628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.551179 (E_RNA) where: Base-Base interactions energy: -816.880 where: short stacking energy: -364.113 Base-Backbone interact. energy: -0.265 local terms energy: -384.406073 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -80.322 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -111.939 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1116.495230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.495230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.071190 (E_RNA) where: Base-Base interactions energy: -755.763 where: short stacking energy: -338.865 Base-Backbone interact. energy: -1.287 local terms energy: -361.020779 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -106.190 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1093.864983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.864983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.338775 (E_RNA) where: Base-Base interactions energy: -758.221 where: short stacking energy: -334.137 Base-Backbone interact. energy: 0.646 local terms energy: -339.763473 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -78.175 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -94.814 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -936.128529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.128529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.437454 (E_RNA) where: Base-Base interactions energy: -632.835 where: short stacking energy: -265.885 Base-Backbone interact. energy: 1.857 local terms energy: -320.459494 where: bonds (distance) C4'-P energy: -65.579 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -85.117 Dist. restrs. and SS energy: 15.309 (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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -965.722138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.722138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.660711 (E_RNA) where: Base-Base interactions energy: -660.726 where: short stacking energy: -285.415 Base-Backbone interact. energy: -2.614 local terms energy: -308.321195 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -77.218 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -76.786 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -849.896344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.896344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.428256 (E_RNA) where: Base-Base interactions energy: -586.304 where: short stacking energy: -248.664 Base-Backbone interact. energy: -0.418 local terms energy: -274.706428 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 11.532 (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: 312 Temperature: 0.900000 Total energy: -1290.160005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.160005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.475756 (E_RNA) where: Base-Base interactions energy: -871.378 where: short stacking energy: -392.641 Base-Backbone interact. energy: -0.380 local terms energy: -420.717982 where: bonds (distance) C4'-P energy: -68.790 bonds (distance) P-C4' energy: -75.548 flat angles C4'-P-C4' energy: -92.509 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -119.532 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1253.514486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.514486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.447879 (E_RNA) where: Base-Base interactions energy: -854.478 where: short stacking energy: -381.134 Base-Backbone interact. energy: -1.144 local terms energy: -400.826346 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -85.607 flat angles P-C4'-P energy: -58.647 tors. eta vs tors. theta energy: -114.794 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1222.533060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.533060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.035837 (E_RNA) where: Base-Base interactions energy: -843.819 where: short stacking energy: -372.525 Base-Backbone interact. energy: -1.491 local terms energy: -379.725821 where: bonds (distance) C4'-P energy: -65.997 bonds (distance) P-C4' energy: -73.811 flat angles C4'-P-C4' energy: -77.787 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -112.555 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1193.838054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.838054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.863606 (E_RNA) where: Base-Base interactions energy: -803.474 where: short stacking energy: -357.244 Base-Backbone interact. energy: -0.831 local terms energy: -392.559446 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -71.279 flat angles C4'-P-C4' energy: -80.537 flat angles P-C4'-P energy: -66.626 tors. eta vs tors. theta energy: -111.560 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1167.243464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.243464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.783398 (E_RNA) where: Base-Base interactions energy: -797.646 where: short stacking energy: -342.709 Base-Backbone interact. energy: -3.278 local terms energy: -368.859355 where: bonds (distance) C4'-P energy: -71.330 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -82.980 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -106.900 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1078.007943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.007943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.472414 (E_RNA) where: Base-Base interactions energy: -749.227 where: short stacking energy: -313.822 Base-Backbone interact. energy: -0.820 local terms energy: -329.425022 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -71.056 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -93.473 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1063.560194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.560194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.613860 (E_RNA) where: Base-Base interactions energy: -714.799 where: short stacking energy: -310.797 Base-Backbone interact. energy: -0.935 local terms energy: -349.879536 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -105.987 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -956.037083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.037083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.238672 (E_RNA) where: Base-Base interactions energy: -656.476 where: short stacking energy: -273.639 Base-Backbone interact. energy: -2.448 local terms energy: -309.314843 where: bonds (distance) C4'-P energy: -57.974 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -75.981 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -969.016051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.016051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.553904 (E_RNA) where: Base-Base interactions energy: -682.928 where: short stacking energy: -284.417 Base-Backbone interact. energy: 4.078 local terms energy: -297.704047 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -83.093 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -830.594849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.594849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.467406 (E_RNA) where: Base-Base interactions energy: -570.501 where: short stacking energy: -225.065 Base-Backbone interact. energy: -1.571 local terms energy: -272.395748 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -63.425 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -55.708 Dist. restrs. and SS energy: 13.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1300.539803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.539803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.373952 (E_RNA) where: Base-Base interactions energy: -894.059 where: short stacking energy: -405.359 Base-Backbone interact. energy: -0.466 local terms energy: -408.848979 where: bonds (distance) C4'-P energy: -69.138 bonds (distance) P-C4' energy: -76.409 flat angles C4'-P-C4' energy: -88.328 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -123.798 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1255.601225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.601225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.713457 (E_RNA) where: Base-Base interactions energy: -846.625 where: short stacking energy: -378.474 Base-Backbone interact. energy: -2.534 local terms energy: -408.554832 where: bonds (distance) C4'-P energy: -78.162 bonds (distance) P-C4' energy: -81.307 flat angles C4'-P-C4' energy: -82.369 flat angles P-C4'-P energy: -58.532 tors. eta vs tors. theta energy: -108.185 Dist. restrs. and SS energy: 2.112 (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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1223.134762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.134762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.129699 (E_RNA) where: Base-Base interactions energy: -851.945 where: short stacking energy: -386.103 Base-Backbone interact. energy: -1.439 local terms energy: -371.745938 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -80.539 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -115.575 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1194.729247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.729247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.293164 (E_RNA) where: Base-Base interactions energy: -821.471 where: short stacking energy: -374.933 Base-Backbone interact. energy: -0.188 local terms energy: -375.633812 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -78.473 flat angles P-C4'-P energy: -55.316 tors. eta vs tors. theta energy: -113.946 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1183.445070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.445070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.815003 (E_RNA) where: Base-Base interactions energy: -819.554 where: short stacking energy: -353.106 Base-Backbone interact. energy: -2.145 local terms energy: -364.116119 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -79.385 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -102.750 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1102.959902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.959902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.088205 (E_RNA) where: Base-Base interactions energy: -766.964 where: short stacking energy: -338.353 Base-Backbone interact. energy: -0.572 local terms energy: -338.551588 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -84.511 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -97.028 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1095.319580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.319580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.021350 (E_RNA) where: Base-Base interactions energy: -759.564 where: short stacking energy: -329.281 Base-Backbone interact. energy: 1.126 local terms energy: -339.583216 where: bonds (distance) C4'-P energy: -67.128 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -66.933 flat angles P-C4'-P energy: -51.818 tors. eta vs tors. theta energy: -97.753 Dist. restrs. and SS energy: 2.702 (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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1039.925884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.925884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.634809 (E_RNA) where: Base-Base interactions energy: -692.536 where: short stacking energy: -281.667 Base-Backbone interact. energy: -0.032 local terms energy: -354.066015 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -73.412 flat angles C4'-P-C4' energy: -74.815 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -94.857 Dist. restrs. and SS energy: 6.709 (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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -895.691954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.691954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.691601 (E_RNA) where: Base-Base interactions energy: -613.717 where: short stacking energy: -283.437 Base-Backbone interact. energy: 1.305 local terms energy: -300.279012 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: 17.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -829.324909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.324909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.306218 (E_RNA) where: Base-Base interactions energy: -576.428 where: short stacking energy: -236.128 Base-Backbone interact. energy: -0.567 local terms energy: -268.311632 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -64.146 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: 15.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1286.889277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.889277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.197422 (E_RNA) where: Base-Base interactions energy: -863.405 where: short stacking energy: -385.023 Base-Backbone interact. energy: -1.295 local terms energy: -424.497615 where: bonds (distance) C4'-P energy: -79.277 bonds (distance) P-C4' energy: -83.204 flat angles C4'-P-C4' energy: -84.392 flat angles P-C4'-P energy: -66.116 tors. eta vs tors. theta energy: -111.510 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1249.970977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.970977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.923205 (E_RNA) where: Base-Base interactions energy: -872.960 where: short stacking energy: -385.890 Base-Backbone interact. energy: -0.086 local terms energy: -378.876597 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -107.771 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1208.062866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.062866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.301984 (E_RNA) where: Base-Base interactions energy: -833.955 where: short stacking energy: -361.667 Base-Backbone interact. energy: -0.897 local terms energy: -376.449448 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -84.387 flat angles P-C4'-P energy: -56.799 tors. eta vs tors. theta energy: -111.236 Dist. restrs. and SS energy: 3.239 (S_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: 314 Temperature: 1.050000 Total energy: -1192.572623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.572623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.067932 (E_RNA) where: Base-Base interactions energy: -820.081 where: short stacking energy: -366.149 Base-Backbone interact. energy: -0.400 local terms energy: -374.586659 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -76.979 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -115.980 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1133.391880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.391880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.022048 (E_RNA) where: Base-Base interactions energy: -776.632 where: short stacking energy: -325.978 Base-Backbone interact. energy: -0.865 local terms energy: -359.524952 where: bonds (distance) C4'-P energy: -65.107 bonds (distance) P-C4' energy: -67.431 flat angles C4'-P-C4' energy: -80.527 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -93.171 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1108.236101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.236101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.140759 (E_RNA) where: Base-Base interactions energy: -762.274 where: short stacking energy: -309.344 Base-Backbone interact. energy: -2.259 local terms energy: -346.608424 where: bonds (distance) C4'-P energy: -77.257 bonds (distance) P-C4' energy: -67.303 flat angles C4'-P-C4' energy: -77.582 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -89.135 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1069.633979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.633979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.624024 (E_RNA) where: Base-Base interactions energy: -733.764 where: short stacking energy: -319.237 Base-Backbone interact. energy: -0.459 local terms energy: -342.400726 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -69.914 flat angles C4'-P-C4' energy: -74.385 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -94.478 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1076.398206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.398206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.168249 (E_RNA) where: Base-Base interactions energy: -735.522 where: short stacking energy: -307.557 Base-Backbone interact. energy: -3.102 local terms energy: -341.543828 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -92.957 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -867.257957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.257957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.303528 (E_RNA) where: Base-Base interactions energy: -585.898 where: short stacking energy: -231.914 Base-Backbone interact. energy: -1.513 local terms energy: -291.892178 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 12.046 (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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -791.098130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.098130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.513522 (E_RNA) where: Base-Base interactions energy: -548.049 where: short stacking energy: -219.740 Base-Backbone interact. energy: -2.135 local terms energy: -256.330107 where: bonds (distance) C4'-P energy: -70.274 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1288.715523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.715523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.510675 (E_RNA) where: Base-Base interactions energy: -884.248 where: short stacking energy: -387.362 Base-Backbone interact. energy: -0.277 local terms energy: -405.985255 where: bonds (distance) C4'-P energy: -76.578 bonds (distance) P-C4' energy: -73.673 flat angles C4'-P-C4' energy: -85.074 flat angles P-C4'-P energy: -53.837 tors. eta vs tors. theta energy: -116.824 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1258.757232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.757232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.402298 (E_RNA) where: Base-Base interactions energy: -853.307 where: short stacking energy: -383.593 Base-Backbone interact. energy: -0.203 local terms energy: -407.892144 where: bonds (distance) C4'-P energy: -74.390 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -90.266 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -117.941 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1240.435754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.435754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.283221 (E_RNA) where: Base-Base interactions energy: -844.345 where: short stacking energy: -372.982 Base-Backbone interact. energy: -1.164 local terms energy: -397.774516 where: bonds (distance) C4'-P energy: -71.550 bonds (distance) P-C4' energy: -76.648 flat angles C4'-P-C4' energy: -82.303 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -114.211 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1192.603523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.603523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.422590 (E_RNA) where: Base-Base interactions energy: -818.651 where: short stacking energy: -364.455 Base-Backbone interact. energy: -0.519 local terms energy: -375.252513 where: bonds (distance) C4'-P energy: -63.192 bonds (distance) P-C4' energy: -67.412 flat angles C4'-P-C4' energy: -81.653 flat angles P-C4'-P energy: -52.789 tors. eta vs tors. theta energy: -110.207 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1117.418128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.418128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.839634 (E_RNA) where: Base-Base interactions energy: -772.652 where: short stacking energy: -332.905 Base-Backbone interact. energy: -1.050 local terms energy: -345.138179 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -78.192 flat angles P-C4'-P energy: -57.513 tors. eta vs tors. theta energy: -95.901 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1141.975368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.975368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.250674 (E_RNA) where: Base-Base interactions energy: -803.208 where: short stacking energy: -354.915 Base-Backbone interact. energy: -2.327 local terms energy: -338.715958 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -59.972 flat angles C4'-P-C4' energy: -71.831 flat angles P-C4'-P energy: -51.510 tors. eta vs tors. theta energy: -101.116 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1071.125656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.125656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.984746 (E_RNA) where: Base-Base interactions energy: -750.613 where: short stacking energy: -317.081 Base-Backbone interact. energy: 3.570 local terms energy: -328.941479 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -72.119 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -90.596 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1063.429946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.429946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.512516 (E_RNA) where: Base-Base interactions energy: -727.960 where: short stacking energy: -313.915 Base-Backbone interact. energy: -0.123 local terms energy: -340.429360 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -76.687 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -107.137 Dist. restrs. and SS energy: 5.083 (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: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -897.721458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.721458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.553585 (E_RNA) where: Base-Base interactions energy: -604.889 where: short stacking energy: -243.190 Base-Backbone interact. energy: -2.673 local terms energy: -307.992192 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -61.948 tors. eta vs tors. theta energy: -72.896 Dist. restrs. and SS energy: 17.832 (S_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: 315 Temperature: 1.350000 Total energy: -825.479076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.479076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.439467 (E_RNA) where: Base-Base interactions energy: -553.289 where: short stacking energy: -235.957 Base-Backbone interact. energy: -0.890 local terms energy: -278.260888 where: bonds (distance) C4'-P energy: -70.506 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -64.734 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1291.539148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.539148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.396970 (E_RNA) where: Base-Base interactions energy: -880.985 where: short stacking energy: -400.812 Base-Backbone interact. energy: -0.723 local terms energy: -412.688618 where: bonds (distance) C4'-P energy: -74.097 bonds (distance) P-C4' energy: -79.029 flat angles C4'-P-C4' energy: -86.481 flat angles P-C4'-P energy: -55.493 tors. eta vs tors. theta energy: -117.589 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1269.532502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.532502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.854943 (E_RNA) where: Base-Base interactions energy: -857.671 where: short stacking energy: -386.179 Base-Backbone interact. energy: 0.131 local terms energy: -415.315162 where: bonds (distance) C4'-P energy: -75.552 bonds (distance) P-C4' energy: -84.257 flat angles C4'-P-C4' energy: -83.553 flat angles P-C4'-P energy: -57.032 tors. eta vs tors. theta energy: -114.921 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1250.312515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.312515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.643968 (E_RNA) where: Base-Base interactions energy: -857.465 where: short stacking energy: -384.444 Base-Backbone interact. energy: -1.437 local terms energy: -393.742037 where: bonds (distance) C4'-P energy: -66.638 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -78.698 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -120.101 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1202.393391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.393391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.691089 (E_RNA) where: Base-Base interactions energy: -826.892 where: short stacking energy: -367.665 Base-Backbone interact. energy: 0.306 local terms energy: -380.105068 where: bonds (distance) C4'-P energy: -71.661 bonds (distance) P-C4' energy: -68.883 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -107.031 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1184.163674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.163674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.718892 (E_RNA) where: Base-Base interactions energy: -818.744 where: short stacking energy: -369.816 Base-Backbone interact. energy: -0.671 local terms energy: -367.304351 where: bonds (distance) C4'-P energy: -61.510 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -82.245 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -107.476 Dist. restrs. and SS energy: 2.555 (S_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: -1130.982430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.982430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.519622 (E_RNA) where: Base-Base interactions energy: -774.327 where: short stacking energy: -329.593 Base-Backbone interact. energy: -0.418 local terms energy: -358.774453 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -71.876 flat angles C4'-P-C4' energy: -78.593 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -101.104 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1100.267700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.267700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.899728 (E_RNA) where: Base-Base interactions energy: -749.129 where: short stacking energy: -319.114 Base-Backbone interact. energy: -1.040 local terms energy: -354.731254 where: bonds (distance) C4'-P energy: -66.900 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -95.892 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1014.276748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.276748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.310486 (E_RNA) where: Base-Base interactions energy: -713.109 where: short stacking energy: -293.970 Base-Backbone interact. energy: 2.014 local terms energy: -309.215828 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -72.992 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -80.867 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -842.995856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.995856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.316209 (E_RNA) where: Base-Base interactions energy: -571.295 where: short stacking energy: -251.423 Base-Backbone interact. energy: 0.768 local terms energy: -287.789577 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: 15.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -825.890399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.890399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.512313 (E_RNA) where: Base-Base interactions energy: -570.271 where: short stacking energy: -243.202 Base-Backbone interact. energy: -0.221 local terms energy: -272.019476 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -74.048 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -68.432 Dist. restrs. and SS energy: 16.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1284.140849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.140849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.072659 (E_RNA) where: Base-Base interactions energy: -864.467 where: short stacking energy: -382.043 Base-Backbone interact. energy: 1.029 local terms energy: -422.633863 where: bonds (distance) C4'-P energy: -75.754 bonds (distance) P-C4' energy: -76.843 flat angles C4'-P-C4' energy: -94.098 flat angles P-C4'-P energy: -61.005 tors. eta vs tors. theta energy: -114.934 Dist. restrs. and SS energy: 1.932 (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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1257.396211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.396211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.179950 (E_RNA) where: Base-Base interactions energy: -851.101 where: short stacking energy: -375.397 Base-Backbone interact. energy: -0.940 local terms energy: -408.139058 where: bonds (distance) C4'-P energy: -69.139 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -89.038 flat angles P-C4'-P energy: -57.068 tors. eta vs tors. theta energy: -115.994 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1253.706519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.706519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.437557 (E_RNA) where: Base-Base interactions energy: -860.153 where: short stacking energy: -376.984 Base-Backbone interact. energy: -0.297 local terms energy: -395.987672 where: bonds (distance) C4'-P energy: -59.872 bonds (distance) P-C4' energy: -73.300 flat angles C4'-P-C4' energy: -87.010 flat angles P-C4'-P energy: -60.761 tors. eta vs tors. theta energy: -115.045 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1220.508785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.508785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.922099 (E_RNA) where: Base-Base interactions energy: -830.316 where: short stacking energy: -357.611 Base-Backbone interact. energy: -0.527 local terms energy: -392.078885 where: bonds (distance) C4'-P energy: -65.753 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -92.654 flat angles P-C4'-P energy: -58.469 tors. eta vs tors. theta energy: -107.408 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1196.074034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.074034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.824567 (E_RNA) where: Base-Base interactions energy: -794.411 where: short stacking energy: -362.695 Base-Backbone interact. energy: -0.885 local terms energy: -402.528497 where: bonds (distance) C4'-P energy: -77.064 bonds (distance) P-C4' energy: -71.867 flat angles C4'-P-C4' energy: -90.556 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -111.311 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1134.869069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.869069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.410690 (E_RNA) where: Base-Base interactions energy: -785.015 where: short stacking energy: -348.236 Base-Backbone interact. energy: 0.198 local terms energy: -352.593352 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -77.030 flat angles C4'-P-C4' energy: -77.570 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -98.661 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1144.217659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.217659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.975504 (E_RNA) where: Base-Base interactions energy: -789.513 where: short stacking energy: -359.512 Base-Backbone interact. energy: -2.716 local terms energy: -353.746454 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -66.852 flat angles C4'-P-C4' energy: -71.930 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -109.876 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1043.532326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.532326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.881111 (E_RNA) where: Base-Base interactions energy: -723.345 where: short stacking energy: -317.711 Base-Backbone interact. energy: 2.506 local terms energy: -327.042041 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -64.496 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -89.775 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -885.428568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.428568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.639728 (E_RNA) where: Base-Base interactions energy: -621.027 where: short stacking energy: -266.037 Base-Backbone interact. energy: -0.683 local terms energy: -277.929091 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 14.211 (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: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -852.671475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.671475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.685320 (E_RNA) where: Base-Base interactions energy: -575.034 where: short stacking energy: -228.644 Base-Backbone interact. energy: -1.689 local terms energy: -288.962148 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -55.477 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 13.014 (S_DIST_RNA) chem. 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: -1281.008642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.008642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.751472 (E_RNA) where: Base-Base interactions energy: -857.869 where: short stacking energy: -387.704 Base-Backbone interact. energy: 2.670 local terms energy: -427.552349 where: bonds (distance) C4'-P energy: -78.240 bonds (distance) P-C4' energy: -80.629 flat angles C4'-P-C4' energy: -89.705 flat angles P-C4'-P energy: -60.390 tors. eta vs tors. theta energy: -118.588 Dist. restrs. and SS energy: 1.743 (S_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: 318 Temperature: 0.950000 Total energy: -1266.224543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.224543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.848279 (E_RNA) where: Base-Base interactions energy: -854.747 where: short stacking energy: -390.671 Base-Backbone interact. energy: -0.032 local terms energy: -414.069231 where: bonds (distance) C4'-P energy: -80.505 bonds (distance) P-C4' energy: -77.816 flat angles C4'-P-C4' energy: -84.617 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -121.542 Dist. restrs. and SS energy: 2.624 (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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1238.266580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.266580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.794922 (E_RNA) where: Base-Base interactions energy: -836.461 where: short stacking energy: -373.884 Base-Backbone interact. energy: -1.092 local terms energy: -404.241067 where: bonds (distance) C4'-P energy: -78.306 bonds (distance) P-C4' energy: -77.095 flat angles C4'-P-C4' energy: -88.096 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -109.449 Dist. restrs. and SS energy: 3.528 (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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1200.087516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.087516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.146951 (E_RNA) where: Base-Base interactions energy: -823.669 where: short stacking energy: -371.035 Base-Backbone interact. energy: -1.261 local terms energy: -378.216765 where: bonds (distance) C4'-P energy: -67.232 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -73.828 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -112.464 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1188.333335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.333335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.513893 (E_RNA) where: Base-Base interactions energy: -818.846 where: short stacking energy: -361.960 Base-Backbone interact. energy: -1.287 local terms energy: -370.380880 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -70.324 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -56.377 tors. eta vs tors. theta energy: -107.698 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1142.049053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.049053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.868579 (E_RNA) where: Base-Base interactions energy: -793.255 where: short stacking energy: -337.331 Base-Backbone interact. energy: -1.150 local terms energy: -350.464362 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -67.992 flat angles C4'-P-C4' energy: -71.319 flat angles P-C4'-P energy: -48.649 tors. eta vs tors. theta energy: -100.094 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1136.961689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.961689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.980433 (E_RNA) where: Base-Base interactions energy: -791.001 where: short stacking energy: -337.149 Base-Backbone interact. energy: -1.123 local terms energy: -347.856732 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -108.559 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1048.552772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.552772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.486248 (E_RNA) where: Base-Base interactions energy: -741.023 where: short stacking energy: -313.782 Base-Backbone interact. energy: 0.175 local terms energy: -314.638196 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -92.859 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -863.925955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.925955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.028158 (E_RNA) where: Base-Base interactions energy: -594.960 where: short stacking energy: -257.257 Base-Backbone interact. energy: -0.534 local terms energy: -282.533986 where: bonds (distance) C4'-P energy: -68.499 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -68.642 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 14.102 (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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -831.389256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.389256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.389439 (E_RNA) where: Base-Base interactions energy: -575.270 where: short stacking energy: -246.853 Base-Backbone interact. energy: 1.392 local terms energy: -272.511057 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1302.398875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.398875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.218657 (E_RNA) where: Base-Base interactions energy: -884.400 where: short stacking energy: -403.300 Base-Backbone interact. energy: -0.775 local terms energy: -420.043897 where: bonds (distance) C4'-P energy: -75.550 bonds (distance) P-C4' energy: -76.013 flat angles C4'-P-C4' energy: -85.982 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -120.659 Dist. restrs. and SS energy: 2.820 (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: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1269.975777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.975777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.876785 (E_RNA) where: Base-Base interactions energy: -862.552 where: short stacking energy: -398.483 Base-Backbone interact. energy: 0.751 local terms energy: -410.075432 where: bonds (distance) C4'-P energy: -68.561 bonds (distance) P-C4' energy: -79.363 flat angles C4'-P-C4' energy: -84.584 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -116.880 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1264.957757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.957757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.471403 (E_RNA) where: Base-Base interactions energy: -872.057 where: short stacking energy: -377.102 Base-Backbone interact. energy: -0.337 local terms energy: -395.077483 where: bonds (distance) C4'-P energy: -62.039 bonds (distance) P-C4' energy: -75.267 flat angles C4'-P-C4' energy: -82.554 flat angles P-C4'-P energy: -57.831 tors. eta vs tors. theta energy: -117.386 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1227.153511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.153511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.537363 (E_RNA) where: Base-Base interactions energy: -834.582 where: short stacking energy: -375.618 Base-Backbone interact. energy: -0.320 local terms energy: -393.636048 where: bonds (distance) C4'-P energy: -73.263 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -84.525 flat angles P-C4'-P energy: -63.268 tors. eta vs tors. theta energy: -114.889 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1185.717373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.717373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.172135 (E_RNA) where: Base-Base interactions energy: -812.833 where: short stacking energy: -349.356 Base-Backbone interact. energy: 0.906 local terms energy: -376.245482 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -63.292 flat angles C4'-P-C4' energy: -78.477 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -109.513 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1147.889664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.889664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.180127 (E_RNA) where: Base-Base interactions energy: -798.437 where: short stacking energy: -345.015 Base-Backbone interact. energy: -0.800 local terms energy: -350.942809 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -71.250 flat angles C4'-P-C4' energy: -77.842 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -102.275 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1136.463319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.463319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.958650 (E_RNA) where: Base-Base interactions energy: -772.847 where: short stacking energy: -336.887 Base-Backbone interact. energy: 1.433 local terms energy: -367.544627 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -78.469 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -100.461 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1042.833894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.833894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.540708 (E_RNA) where: Base-Base interactions energy: -741.233 where: short stacking energy: -324.420 Base-Backbone interact. energy: 3.820 local terms energy: -310.128017 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -86.072 Dist. restrs. and SS energy: 4.707 (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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -874.608493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.608493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.063105 (E_RNA) where: Base-Base interactions energy: -586.103 where: short stacking energy: -236.714 Base-Backbone interact. energy: -2.023 local terms energy: -300.937337 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -68.755 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 14.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -820.642439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.642439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.081082 (E_RNA) where: Base-Base interactions energy: -584.207 where: short stacking energy: -244.398 Base-Backbone interact. energy: -0.657 local terms energy: -247.217517 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 11.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1273.237379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.237379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.275661 (E_RNA) where: Base-Base interactions energy: -843.662 where: short stacking energy: -389.798 Base-Backbone interact. energy: -1.107 local terms energy: -431.506060 where: bonds (distance) C4'-P energy: -75.536 bonds (distance) P-C4' energy: -85.388 flat angles C4'-P-C4' energy: -79.881 flat angles P-C4'-P energy: -67.495 tors. eta vs tors. theta energy: -123.206 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1272.616637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.616637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.709037 (E_RNA) where: Base-Base interactions energy: -887.941 where: short stacking energy: -389.123 Base-Backbone interact. energy: -1.208 local terms energy: -386.560009 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -82.901 flat angles P-C4'-P energy: -54.145 tors. eta vs tors. theta energy: -121.444 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1240.811422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.811422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.113300 (E_RNA) where: Base-Base interactions energy: -841.207 where: short stacking energy: -370.876 Base-Backbone interact. energy: -0.910 local terms energy: -400.996224 where: bonds (distance) C4'-P energy: -74.765 bonds (distance) P-C4' energy: -70.445 flat angles C4'-P-C4' energy: -81.790 flat angles P-C4'-P energy: -58.920 tors. eta vs tors. theta energy: -115.076 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1230.733620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.733620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.571170 (E_RNA) where: Base-Base interactions energy: -848.472 where: short stacking energy: -375.802 Base-Backbone interact. energy: -1.262 local terms energy: -383.836494 where: bonds (distance) C4'-P energy: -62.976 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -81.445 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -117.744 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1190.883326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.883326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.714620 (E_RNA) where: Base-Base interactions energy: -799.592 where: short stacking energy: -367.948 Base-Backbone interact. energy: -0.582 local terms energy: -392.540159 where: bonds (distance) C4'-P energy: -79.299 bonds (distance) P-C4' energy: -74.790 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -121.094 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1171.021092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.021092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.543692 (E_RNA) where: Base-Base interactions energy: -795.544 where: short stacking energy: -342.428 Base-Backbone interact. energy: -1.653 local terms energy: -377.347188 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -71.044 flat angles C4'-P-C4' energy: -79.140 flat angles P-C4'-P energy: -54.303 tors. eta vs tors. theta energy: -103.759 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1115.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.829039 (E_RNA) where: Base-Base interactions energy: -776.052 where: short stacking energy: -329.824 Base-Backbone interact. energy: -0.791 local terms energy: -341.986357 where: bonds (distance) C4'-P energy: -64.071 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -101.951 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1048.779986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.779986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.855917 (E_RNA) where: Base-Base interactions energy: -729.242 where: short stacking energy: -307.891 Base-Backbone interact. energy: 2.895 local terms energy: -326.509545 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -63.371 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: 4.076 (S_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: 320 Temperature: 1.300000 Total energy: -899.276037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.276037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.246260 (E_RNA) where: Base-Base interactions energy: -627.670 where: short stacking energy: -261.039 Base-Backbone interact. energy: -0.738 local terms energy: -280.838101 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -835.876239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.876239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.489035 (E_RNA) where: Base-Base interactions energy: -581.844 where: short stacking energy: -227.229 Base-Backbone interact. energy: -1.022 local terms energy: -265.623115 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 12.613 (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: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1273.799060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.799060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.394250 (E_RNA) where: Base-Base interactions energy: -870.186 where: short stacking energy: -403.444 Base-Backbone interact. energy: -0.113 local terms energy: -405.095348 where: bonds (distance) C4'-P energy: -72.088 bonds (distance) P-C4' energy: -77.550 flat angles C4'-P-C4' energy: -75.754 flat angles P-C4'-P energy: -63.330 tors. eta vs tors. theta energy: -116.373 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1259.444193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.444193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.690315 (E_RNA) where: Base-Base interactions energy: -857.587 where: short stacking energy: -371.491 Base-Backbone interact. energy: -0.509 local terms energy: -403.594658 where: bonds (distance) C4'-P energy: -65.459 bonds (distance) P-C4' energy: -71.332 flat angles C4'-P-C4' energy: -86.929 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -112.939 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1260.668550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.668550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.482478 (E_RNA) where: Base-Base interactions energy: -847.018 where: short stacking energy: -378.445 Base-Backbone interact. energy: -1.255 local terms energy: -415.209392 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -72.399 flat angles C4'-P-C4' energy: -89.089 flat angles P-C4'-P energy: -70.730 tors. eta vs tors. theta energy: -116.869 Dist. restrs. and SS energy: 2.814 (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: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1209.747846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.747846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.743054 (E_RNA) where: Base-Base interactions energy: -838.011 where: short stacking energy: -368.955 Base-Backbone interact. energy: -1.384 local terms energy: -372.348723 where: bonds (distance) C4'-P energy: -72.623 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -80.622 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -108.216 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1178.069575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.069575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.996666 (E_RNA) where: Base-Base interactions energy: -804.947 where: short stacking energy: -360.643 Base-Backbone interact. energy: -0.907 local terms energy: -374.142937 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -72.499 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -62.868 tors. eta vs tors. theta energy: -110.395 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1143.791617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.791617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.198973 (E_RNA) where: Base-Base interactions energy: -784.421 where: short stacking energy: -335.283 Base-Backbone interact. energy: -0.304 local terms energy: -362.473710 where: bonds (distance) C4'-P energy: -72.924 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -76.987 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -101.916 Dist. restrs. and SS energy: 3.407 (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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1147.254835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.254835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.795364 (E_RNA) where: Base-Base interactions energy: -794.812 where: short stacking energy: -345.344 Base-Backbone interact. energy: -0.939 local terms energy: -353.043903 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -83.039 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -100.888 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1033.353714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.353714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.936369 (E_RNA) where: Base-Base interactions energy: -716.642 where: short stacking energy: -308.773 Base-Backbone interact. energy: -0.224 local terms energy: -323.070781 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -70.098 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -82.055 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -945.851230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.851230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.655386 (E_RNA) where: Base-Base interactions energy: -670.586 where: short stacking energy: -278.661 Base-Backbone interact. energy: -0.788 local terms energy: -290.281503 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -76.137 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -77.938 Dist. restrs. and SS energy: 15.804 (S_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: -827.594792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.594792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.979346 (E_RNA) where: Base-Base interactions energy: -568.734 where: short stacking energy: -239.036 Base-Backbone interact. energy: 0.322 local terms energy: -277.567816 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 18.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1281.535003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.535003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.849314 (E_RNA) where: Base-Base interactions energy: -866.688 where: short stacking energy: -387.529 Base-Backbone interact. energy: -0.629 local terms energy: -417.532613 where: bonds (distance) C4'-P energy: -73.595 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -92.696 flat angles P-C4'-P energy: -59.306 tors. eta vs tors. theta energy: -121.652 Dist. restrs. and SS energy: 3.314 (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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1263.380394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.380394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.327979 (E_RNA) where: Base-Base interactions energy: -861.962 where: short stacking energy: -394.110 Base-Backbone interact. energy: -0.768 local terms energy: -403.598112 where: bonds (distance) C4'-P energy: -71.797 bonds (distance) P-C4' energy: -81.131 flat angles C4'-P-C4' energy: -84.497 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -116.427 Dist. restrs. and SS energy: 2.948 (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: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1233.963405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.963405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.555355 (E_RNA) where: Base-Base interactions energy: -830.223 where: short stacking energy: -360.086 Base-Backbone interact. energy: -1.886 local terms energy: -404.446026 where: bonds (distance) C4'-P energy: -73.804 bonds (distance) P-C4' energy: -71.655 flat angles C4'-P-C4' energy: -89.398 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -112.046 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1216.105487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.105487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.723277 (E_RNA) where: Base-Base interactions energy: -832.326 where: short stacking energy: -366.492 Base-Backbone interact. energy: -0.751 local terms energy: -385.645824 where: bonds (distance) C4'-P energy: -76.002 bonds (distance) P-C4' energy: -61.691 flat angles C4'-P-C4' energy: -82.832 flat angles P-C4'-P energy: -49.673 tors. eta vs tors. theta energy: -115.449 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1198.961813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.961813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.163672 (E_RNA) where: Base-Base interactions energy: -830.502 where: short stacking energy: -380.845 Base-Backbone interact. energy: -0.739 local terms energy: -369.922654 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -69.083 flat angles C4'-P-C4' energy: -70.073 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -112.455 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1163.863176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.863176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.404828 (E_RNA) where: Base-Base interactions energy: -805.938 where: short stacking energy: -348.012 Base-Backbone interact. energy: -0.124 local terms energy: -360.342615 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -107.379 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1123.893286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.893286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.376605 (E_RNA) where: Base-Base interactions energy: -784.272 where: short stacking energy: -335.908 Base-Backbone interact. energy: -0.992 local terms energy: -340.113039 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -75.116 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -116.113 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1047.488823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.488823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.861307 (E_RNA) where: Base-Base interactions energy: -722.664 where: short stacking energy: -315.887 Base-Backbone interact. energy: -1.382 local terms energy: -329.815829 where: bonds (distance) C4'-P energy: -65.610 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -93.847 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -928.521782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.521782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.446843 (E_RNA) where: Base-Base interactions energy: -633.986 where: short stacking energy: -257.400 Base-Backbone interact. energy: -1.573 local terms energy: -302.887476 where: bonds (distance) C4'-P energy: -56.015 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -65.154 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 9.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -825.017165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.017165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.786393 (E_RNA) where: Base-Base interactions energy: -558.144 where: short stacking energy: -221.082 Base-Backbone interact. energy: -2.145 local terms energy: -282.497958 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 17.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1282.467005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.467005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.539585 (E_RNA) where: Base-Base interactions energy: -852.143 where: short stacking energy: -404.140 Base-Backbone interact. energy: -0.732 local terms energy: -431.664475 where: bonds (distance) C4'-P energy: -78.005 bonds (distance) P-C4' energy: -81.014 flat angles C4'-P-C4' energy: -86.346 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -128.333 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1243.816105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.816105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.829956 (E_RNA) where: Base-Base interactions energy: -833.162 where: short stacking energy: -366.831 Base-Backbone interact. energy: -2.653 local terms energy: -410.014374 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -75.264 flat angles C4'-P-C4' energy: -87.010 flat angles P-C4'-P energy: -53.702 tors. eta vs tors. theta energy: -118.336 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1248.025087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.025087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.817814 (E_RNA) where: Base-Base interactions energy: -841.441 where: short stacking energy: -364.487 Base-Backbone interact. energy: -2.684 local terms energy: -405.693184 where: bonds (distance) C4'-P energy: -79.839 bonds (distance) P-C4' energy: -74.174 flat angles C4'-P-C4' energy: -84.320 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -111.600 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1217.441184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.441184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.814513 (E_RNA) where: Base-Base interactions energy: -826.858 where: short stacking energy: -367.336 Base-Backbone interact. energy: -1.495 local terms energy: -392.461025 where: bonds (distance) C4'-P energy: -69.857 bonds (distance) P-C4' energy: -68.852 flat angles C4'-P-C4' energy: -84.302 flat angles P-C4'-P energy: -56.197 tors. eta vs tors. theta energy: -113.253 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1180.754064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.754064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.264138 (E_RNA) where: Base-Base interactions energy: -815.928 where: short stacking energy: -356.007 Base-Backbone interact. energy: 0.537 local terms energy: -368.873194 where: bonds (distance) C4'-P energy: -69.116 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -75.218 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -111.968 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1127.019989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.019989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.974164 (E_RNA) where: Base-Base interactions energy: -791.666 where: short stacking energy: -331.978 Base-Backbone interact. energy: 3.170 local terms energy: -341.478146 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -62.265 flat angles C4'-P-C4' energy: -71.613 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -92.960 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1103.823757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.823757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.016676 (E_RNA) where: Base-Base interactions energy: -771.995 where: short stacking energy: -338.743 Base-Backbone interact. energy: -2.221 local terms energy: -332.800742 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -75.164 flat angles P-C4'-P energy: -51.458 tors. eta vs tors. theta energy: -90.639 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1027.354948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.354948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.601429 (E_RNA) where: Base-Base interactions energy: -715.052 where: short stacking energy: -316.660 Base-Backbone interact. energy: 1.082 local terms energy: -317.631695 where: bonds (distance) C4'-P energy: -62.588 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: 4.246 (S_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: 323 Temperature: 1.300000 Total energy: -912.026061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.026061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.712528 (E_RNA) where: Base-Base interactions energy: -633.806 where: short stacking energy: -273.255 Base-Backbone interact. energy: -1.686 local terms energy: -288.220124 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 11.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -869.796959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.796959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.648622 (E_RNA) where: Base-Base interactions energy: -624.411 where: short stacking energy: -241.284 Base-Backbone interact. energy: -0.983 local terms energy: -258.254980 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: 13.852 (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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1290.496370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.496370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.542481 (E_RNA) where: Base-Base interactions energy: -864.463 where: short stacking energy: -390.974 Base-Backbone interact. energy: -0.243 local terms energy: -428.837311 where: bonds (distance) C4'-P energy: -76.699 bonds (distance) P-C4' energy: -72.845 flat angles C4'-P-C4' energy: -88.582 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -131.065 Dist. restrs. and SS energy: 3.046 (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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1253.584617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.584617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.178904 (E_RNA) where: Base-Base interactions energy: -869.988 where: short stacking energy: -395.438 Base-Backbone interact. energy: 0.512 local terms energy: -386.703094 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -84.544 flat angles P-C4'-P energy: -58.902 tors. eta vs tors. theta energy: -116.957 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1241.328083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.328083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.459462 (E_RNA) where: Base-Base interactions energy: -847.198 where: short stacking energy: -372.531 Base-Backbone interact. energy: -1.450 local terms energy: -394.811644 where: bonds (distance) C4'-P energy: -68.987 bonds (distance) P-C4' energy: -64.353 flat angles C4'-P-C4' energy: -88.955 flat angles P-C4'-P energy: -49.545 tors. eta vs tors. theta energy: -122.972 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1224.310129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.310129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.146293 (E_RNA) where: Base-Base interactions energy: -832.939 where: short stacking energy: -370.707 Base-Backbone interact. energy: -0.846 local terms energy: -393.361484 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -73.429 flat angles C4'-P-C4' energy: -86.910 flat angles P-C4'-P energy: -62.227 tors. eta vs tors. theta energy: -117.874 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1176.247352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.247352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.750070 (E_RNA) where: Base-Base interactions energy: -796.054 where: short stacking energy: -349.885 Base-Backbone interact. energy: -1.136 local terms energy: -381.559589 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -73.794 flat angles C4'-P-C4' energy: -79.594 flat angles P-C4'-P energy: -59.790 tors. eta vs tors. theta energy: -110.607 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1161.772476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.772476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.797653 (E_RNA) where: Base-Base interactions energy: -791.652 where: short stacking energy: -347.776 Base-Backbone interact. energy: -0.860 local terms energy: -372.286284 where: bonds (distance) C4'-P energy: -71.932 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -54.593 tors. eta vs tors. theta energy: -108.909 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1052.202344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.202344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.347714 (E_RNA) where: Base-Base interactions energy: -706.887 where: short stacking energy: -301.495 Base-Backbone interact. energy: 0.632 local terms energy: -350.092076 where: bonds (distance) C4'-P energy: -63.416 bonds (distance) P-C4' energy: -68.363 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -93.809 Dist. restrs. and SS energy: 4.145 (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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1081.427698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.427698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.966770 (E_RNA) where: Base-Base interactions energy: -756.742 where: short stacking energy: -330.172 Base-Backbone interact. energy: -1.547 local terms energy: -327.677818 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -71.433 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -101.580 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -917.670019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.670019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.006670 (E_RNA) where: Base-Base interactions energy: -613.375 where: short stacking energy: -255.146 Base-Backbone interact. energy: -1.143 local terms energy: -319.489465 where: bonds (distance) C4'-P energy: -64.040 bonds (distance) P-C4' energy: -67.642 flat angles C4'-P-C4' energy: -77.048 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 16.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -889.803958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.803958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.681180 (E_RNA) where: Base-Base interactions energy: -608.104 where: short stacking energy: -245.002 Base-Backbone interact. energy: 2.219 local terms energy: -297.796749 where: bonds (distance) C4'-P energy: -71.577 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -62.851 Dist. restrs. and SS energy: 13.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1285.279060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.279060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.913622 (E_RNA) where: Base-Base interactions energy: -877.816 where: short stacking energy: -399.366 Base-Backbone interact. energy: -0.408 local terms energy: -409.689339 where: bonds (distance) C4'-P energy: -70.195 bonds (distance) P-C4' energy: -77.371 flat angles C4'-P-C4' energy: -85.328 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -119.163 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1258.520330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.520330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.887350 (E_RNA) where: Base-Base interactions energy: -853.882 where: short stacking energy: -383.394 Base-Backbone interact. energy: -0.668 local terms energy: -407.337695 where: bonds (distance) C4'-P energy: -76.184 bonds (distance) P-C4' energy: -70.605 flat angles C4'-P-C4' energy: -89.435 flat angles P-C4'-P energy: -60.236 tors. eta vs tors. theta energy: -110.878 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1232.241236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.241236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.637963 (E_RNA) where: Base-Base interactions energy: -825.541 where: short stacking energy: -365.784 Base-Backbone interact. energy: -0.996 local terms energy: -409.100767 where: bonds (distance) C4'-P energy: -74.523 bonds (distance) P-C4' energy: -71.517 flat angles C4'-P-C4' energy: -86.325 flat angles P-C4'-P energy: -57.596 tors. eta vs tors. theta energy: -119.139 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1195.396383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.396383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.825130 (E_RNA) where: Base-Base interactions energy: -814.587 where: short stacking energy: -350.409 Base-Backbone interact. energy: -0.439 local terms energy: -383.798699 where: bonds (distance) C4'-P energy: -65.373 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -88.692 flat angles P-C4'-P energy: -57.566 tors. eta vs tors. theta energy: -104.384 Dist. restrs. and SS energy: 3.429 (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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1189.022952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.022952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.651469 (E_RNA) where: Base-Base interactions energy: -807.489 where: short stacking energy: -349.069 Base-Backbone interact. energy: -1.201 local terms energy: -382.961444 where: bonds (distance) C4'-P energy: -62.295 bonds (distance) P-C4' energy: -71.830 flat angles C4'-P-C4' energy: -82.813 flat angles P-C4'-P energy: -58.246 tors. eta vs tors. theta energy: -107.777 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1159.955568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.955568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.865294 (E_RNA) where: Base-Base interactions energy: -806.798 where: short stacking energy: -349.080 Base-Backbone interact. energy: -0.826 local terms energy: -355.241499 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -78.917 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -99.263 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1076.882615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.882615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.796419 (E_RNA) where: Base-Base interactions energy: -735.805 where: short stacking energy: -303.763 Base-Backbone interact. energy: -1.340 local terms energy: -353.651776 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -74.930 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -93.429 Dist. restrs. and SS energy: 13.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1069.332860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.332860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.712297 (E_RNA) where: Base-Base interactions energy: -728.998 where: short stacking energy: -317.795 Base-Backbone interact. energy: -3.275 local terms energy: -339.439335 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -93.914 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -875.569189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.569189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.052773 (E_RNA) where: Base-Base interactions energy: -589.391 where: short stacking energy: -241.301 Base-Backbone interact. energy: -1.021 local terms energy: -297.640883 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -65.184 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 12.484 (S_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: 325 Temperature: 1.350000 Total energy: -864.914755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.914755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.340849 (E_RNA) where: Base-Base interactions energy: -592.569 where: short stacking energy: -261.689 Base-Backbone interact. energy: -2.908 local terms energy: -285.864135 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -64.028 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: 16.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1305.226721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.226721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.855513 (E_RNA) where: Base-Base interactions energy: -887.150 where: short stacking energy: -405.961 Base-Backbone interact. energy: -1.151 local terms energy: -419.553999 where: bonds (distance) C4'-P energy: -73.230 bonds (distance) P-C4' energy: -70.497 flat angles C4'-P-C4' energy: -90.211 flat angles P-C4'-P energy: -60.129 tors. eta vs tors. theta energy: -125.487 Dist. restrs. and SS energy: 2.629 (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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1251.752684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.752684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.838622 (E_RNA) where: Base-Base interactions energy: -856.890 where: short stacking energy: -378.498 Base-Backbone interact. energy: -0.354 local terms energy: -396.593873 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -67.123 flat angles C4'-P-C4' energy: -83.293 flat angles P-C4'-P energy: -65.079 tors. eta vs tors. theta energy: -116.069 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1208.713330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.713330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.246735 (E_RNA) where: Base-Base interactions energy: -844.659 where: short stacking energy: -370.499 Base-Backbone interact. energy: 0.465 local terms energy: -367.052510 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -70.603 flat angles P-C4'-P energy: -63.786 tors. eta vs tors. theta energy: -109.243 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1214.563643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.563643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.113812 (E_RNA) where: Base-Base interactions energy: -825.776 where: short stacking energy: -354.833 Base-Backbone interact. energy: -1.492 local terms energy: -391.845929 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -72.428 flat angles C4'-P-C4' energy: -79.056 flat angles P-C4'-P energy: -60.031 tors. eta vs tors. theta energy: -119.044 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1186.650908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.650908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.784809 (E_RNA) where: Base-Base interactions energy: -809.691 where: short stacking energy: -355.548 Base-Backbone interact. energy: -2.489 local terms energy: -376.604518 where: bonds (distance) C4'-P energy: -70.826 bonds (distance) P-C4' energy: -76.603 flat angles C4'-P-C4' energy: -84.670 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -105.550 Dist. restrs. and SS energy: 2.134 (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: 326 Temperature: 1.150000 Total energy: -1148.169856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.169856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.974512 (E_RNA) where: Base-Base interactions energy: -780.821 where: short stacking energy: -359.795 Base-Backbone interact. energy: -1.362 local terms energy: -368.791398 where: bonds (distance) C4'-P energy: -62.103 bonds (distance) P-C4' energy: -66.129 flat angles C4'-P-C4' energy: -79.392 flat angles P-C4'-P energy: -56.869 tors. eta vs tors. theta energy: -104.299 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. 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: -1056.998170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.998170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.598083 (E_RNA) where: Base-Base interactions energy: -728.723 where: short stacking energy: -318.850 Base-Backbone interact. energy: -0.476 local terms energy: -334.399043 where: bonds (distance) C4'-P energy: -74.390 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -91.161 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1072.577444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.577444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.635478 (E_RNA) where: Base-Base interactions energy: -741.550 where: short stacking energy: -323.016 Base-Backbone interact. energy: -0.389 local terms energy: -333.696462 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -65.392 flat angles C4'-P-C4' energy: -73.801 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -110.250 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -929.376067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.376067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.600443 (E_RNA) where: Base-Base interactions energy: -658.564 where: short stacking energy: -295.278 Base-Backbone interact. energy: -1.339 local terms energy: -282.697137 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -76.933 Dist. restrs. and SS energy: 13.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -867.314557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.314557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.958649 (E_RNA) where: Base-Base interactions energy: -587.450 where: short stacking energy: -261.649 Base-Backbone interact. energy: -1.179 local terms energy: -295.329452 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -67.183 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 16.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1282.824513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.824513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.461994 (E_RNA) where: Base-Base interactions energy: -877.450 where: short stacking energy: -406.094 Base-Backbone interact. energy: -0.512 local terms energy: -406.499797 where: bonds (distance) C4'-P energy: -67.761 bonds (distance) P-C4' energy: -79.981 flat angles C4'-P-C4' energy: -81.071 flat angles P-C4'-P energy: -62.966 tors. eta vs tors. theta energy: -114.721 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1234.661820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.661820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.491843 (E_RNA) where: Base-Base interactions energy: -832.038 where: short stacking energy: -370.417 Base-Backbone interact. energy: -0.531 local terms energy: -405.922892 where: bonds (distance) C4'-P energy: -70.942 bonds (distance) P-C4' energy: -74.628 flat angles C4'-P-C4' energy: -84.159 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -115.658 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1226.104665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.104665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.565662 (E_RNA) where: Base-Base interactions energy: -836.326 where: short stacking energy: -364.882 Base-Backbone interact. energy: -0.817 local terms energy: -391.421823 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -76.687 flat angles C4'-P-C4' energy: -77.874 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -112.237 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1211.394762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.394762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.736362 (E_RNA) where: Base-Base interactions energy: -813.369 where: short stacking energy: -344.767 Base-Backbone interact. energy: -0.208 local terms energy: -400.159018 where: bonds (distance) C4'-P energy: -69.219 bonds (distance) P-C4' energy: -79.320 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -62.105 tors. eta vs tors. theta energy: -111.779 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1179.242644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.242644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.613687 (E_RNA) where: Base-Base interactions energy: -809.128 where: short stacking energy: -357.050 Base-Backbone interact. energy: -1.012 local terms energy: -372.473737 where: bonds (distance) C4'-P energy: -61.360 bonds (distance) P-C4' energy: -69.688 flat angles C4'-P-C4' energy: -81.799 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -113.174 Dist. restrs. and SS energy: 3.371 (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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1171.679685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.679685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.926713 (E_RNA) where: Base-Base interactions energy: -803.708 where: short stacking energy: -352.466 Base-Backbone interact. energy: -0.951 local terms energy: -369.267248 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -79.650 flat angles C4'-P-C4' energy: -77.794 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -104.337 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1052.315873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.315873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.130354 (E_RNA) where: Base-Base interactions energy: -732.592 where: short stacking energy: -316.420 Base-Backbone interact. energy: 2.966 local terms energy: -331.504087 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -47.061 tors. eta vs tors. theta energy: -92.148 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1095.727778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.727778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.894844 (E_RNA) where: Base-Base interactions energy: -763.372 where: short stacking energy: -324.023 Base-Backbone interact. energy: -1.134 local terms energy: -332.388595 where: bonds (distance) C4'-P energy: -63.721 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -78.853 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -96.612 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -918.525603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.525603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.387323 (E_RNA) where: Base-Base interactions energy: -643.582 where: short stacking energy: -261.796 Base-Backbone interact. energy: -1.985 local terms energy: -289.820133 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 16.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -861.087615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.087615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.648145 (E_RNA) where: Base-Base interactions energy: -618.217 where: short stacking energy: -263.699 Base-Backbone interact. energy: 2.337 local terms energy: -260.768005 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -54.217 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1285.517786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.517786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.602760 (E_RNA) where: Base-Base interactions energy: -870.294 where: short stacking energy: -392.567 Base-Backbone interact. energy: -1.257 local terms energy: -418.051890 where: bonds (distance) C4'-P energy: -80.158 bonds (distance) P-C4' energy: -69.716 flat angles C4'-P-C4' energy: -83.862 flat angles P-C4'-P energy: -62.242 tors. eta vs tors. theta energy: -122.074 Dist. restrs. and SS energy: 4.085 (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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1257.447882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.447882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.044919 (E_RNA) where: Base-Base interactions energy: -857.543 where: short stacking energy: -390.075 Base-Backbone interact. energy: -0.170 local terms energy: -402.332560 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -77.979 flat angles C4'-P-C4' energy: -82.184 flat angles P-C4'-P energy: -60.652 tors. eta vs tors. theta energy: -121.175 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1239.854194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.854194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.453546 (E_RNA) where: Base-Base interactions energy: -844.072 where: short stacking energy: -382.394 Base-Backbone interact. energy: -1.044 local terms energy: -397.337252 where: bonds (distance) C4'-P energy: -74.217 bonds (distance) P-C4' energy: -63.216 flat angles C4'-P-C4' energy: -83.328 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -118.895 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1214.443561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.443561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.095755 (E_RNA) where: Base-Base interactions energy: -829.594 where: short stacking energy: -386.884 Base-Backbone interact. energy: 0.259 local terms energy: -387.760794 where: bonds (distance) C4'-P energy: -70.631 bonds (distance) P-C4' energy: -70.727 flat angles C4'-P-C4' energy: -82.703 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -114.970 Dist. restrs. and SS energy: 2.652 (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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1190.401640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.401640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.807525 (E_RNA) where: Base-Base interactions energy: -812.829 where: short stacking energy: -355.286 Base-Backbone interact. energy: -1.681 local terms energy: -378.297205 where: bonds (distance) C4'-P energy: -63.387 bonds (distance) P-C4' energy: -72.075 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -103.147 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1161.985941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.985941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.219020 (E_RNA) where: Base-Base interactions energy: -796.205 where: short stacking energy: -347.885 Base-Backbone interact. energy: -0.307 local terms energy: -367.706936 where: bonds (distance) C4'-P energy: -67.452 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -78.896 flat angles P-C4'-P energy: -56.853 tors. eta vs tors. theta energy: -97.798 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1068.597064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.597064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.863721 (E_RNA) where: Base-Base interactions energy: -736.110 where: short stacking energy: -318.932 Base-Backbone interact. energy: -0.441 local terms energy: -333.312780 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -97.555 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1055.098538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.098538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.407339 (E_RNA) where: Base-Base interactions energy: -722.660 where: short stacking energy: -306.843 Base-Backbone interact. energy: -0.566 local terms energy: -338.181545 where: bonds (distance) C4'-P energy: -59.554 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -84.034 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -90.019 Dist. restrs. and SS energy: 6.309 (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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -911.499563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.499563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.634246 (E_RNA) where: Base-Base interactions energy: -605.667 where: short stacking energy: -243.627 Base-Backbone interact. energy: -1.464 local terms energy: -317.503018 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 13.135 (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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -859.186654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.186654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.110814 (E_RNA) where: Base-Base interactions energy: -572.994 where: short stacking energy: -238.425 Base-Backbone interact. energy: -0.278 local terms energy: -295.839294 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -60.723 flat angles C4'-P-C4' energy: -68.258 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -62.176 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1307.762693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.762693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.482635 (E_RNA) where: Base-Base interactions energy: -881.503 where: short stacking energy: -398.616 Base-Backbone interact. energy: 0.471 local terms energy: -428.451439 where: bonds (distance) C4'-P energy: -72.755 bonds (distance) P-C4' energy: -82.074 flat angles C4'-P-C4' energy: -87.150 flat angles P-C4'-P energy: -56.905 tors. eta vs tors. theta energy: -129.567 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1246.507763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.507763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.111824 (E_RNA) where: Base-Base interactions energy: -833.658 where: short stacking energy: -375.427 Base-Backbone interact. energy: -0.959 local terms energy: -415.494084 where: bonds (distance) C4'-P energy: -72.817 bonds (distance) P-C4' energy: -84.686 flat angles C4'-P-C4' energy: -85.961 flat angles P-C4'-P energy: -57.821 tors. eta vs tors. theta energy: -114.209 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1232.106328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.106328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.930977 (E_RNA) where: Base-Base interactions energy: -846.571 where: short stacking energy: -370.501 Base-Backbone interact. energy: -3.223 local terms energy: -385.136565 where: bonds (distance) C4'-P energy: -66.524 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -84.246 flat angles P-C4'-P energy: -62.370 tors. eta vs tors. theta energy: -111.160 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1203.864615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.864615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.726296 (E_RNA) where: Base-Base interactions energy: -817.358 where: short stacking energy: -373.811 Base-Backbone interact. energy: 0.622 local terms energy: -388.990507 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -86.112 flat angles P-C4'-P energy: -51.423 tors. eta vs tors. theta energy: -117.582 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1196.735890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.735890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.301769 (E_RNA) where: Base-Base interactions energy: -825.956 where: short stacking energy: -356.102 Base-Backbone interact. energy: -0.691 local terms energy: -371.654246 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -81.019 flat angles C4'-P-C4' energy: -81.926 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -107.855 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1122.776384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.776384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.792154 (E_RNA) where: Base-Base interactions energy: -773.128 where: short stacking energy: -350.993 Base-Backbone interact. energy: -0.435 local terms energy: -352.229658 where: bonds (distance) C4'-P energy: -67.261 bonds (distance) P-C4' energy: -70.307 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -99.739 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1097.650254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.650254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.000970 (E_RNA) where: Base-Base interactions energy: -754.801 where: short stacking energy: -344.773 Base-Backbone interact. energy: -0.340 local terms energy: -346.860063 where: bonds (distance) C4'-P energy: -64.537 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -73.604 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -97.479 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1032.738245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.738245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.069431 (E_RNA) where: Base-Base interactions energy: -727.866 where: short stacking energy: -315.168 Base-Backbone interact. energy: 1.338 local terms energy: -312.542013 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -92.169 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -922.260252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.260252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.604852 (E_RNA) where: Base-Base interactions energy: -618.726 where: short stacking energy: -256.598 Base-Backbone interact. energy: 0.056 local terms energy: -319.935276 where: bonds (distance) C4'-P energy: -63.270 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 16.345 (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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -878.985527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.985527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.766973 (E_RNA) where: Base-Base interactions energy: -609.208 where: short stacking energy: -256.777 Base-Backbone interact. energy: 2.215 local terms energy: -281.774463 where: bonds (distance) C4'-P energy: -70.442 bonds (distance) P-C4' energy: -58.261 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -60.964 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1258.328188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.328188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.875155 (E_RNA) where: Base-Base interactions energy: -854.597 where: short stacking energy: -366.314 Base-Backbone interact. energy: -1.316 local terms energy: -405.961967 where: bonds (distance) C4'-P energy: -68.851 bonds (distance) P-C4' energy: -73.737 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -66.609 tors. eta vs tors. theta energy: -113.396 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1253.312987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.312987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.228603 (E_RNA) where: Base-Base interactions energy: -845.729 where: short stacking energy: -379.416 Base-Backbone interact. energy: 0.976 local terms energy: -410.474947 where: bonds (distance) C4'-P energy: -74.107 bonds (distance) P-C4' energy: -73.195 flat angles C4'-P-C4' energy: -84.278 flat angles P-C4'-P energy: -63.103 tors. eta vs tors. theta energy: -115.792 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1242.147932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.147932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.425611 (E_RNA) where: Base-Base interactions energy: -835.220 where: short stacking energy: -380.761 Base-Backbone interact. energy: -1.052 local terms energy: -408.153537 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -74.670 flat angles C4'-P-C4' energy: -84.929 flat angles P-C4'-P energy: -64.456 tors. eta vs tors. theta energy: -116.912 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1204.299273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.299273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.031026 (E_RNA) where: Base-Base interactions energy: -829.470 where: short stacking energy: -373.372 Base-Backbone interact. energy: -0.317 local terms energy: -378.244022 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -80.938 flat angles P-C4'-P energy: -54.083 tors. eta vs tors. theta energy: -118.046 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1180.915415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.915415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.504358 (E_RNA) where: Base-Base interactions energy: -811.070 where: short stacking energy: -342.790 Base-Backbone interact. energy: -1.322 local terms energy: -371.111752 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -75.133 flat angles P-C4'-P energy: -60.164 tors. eta vs tors. theta energy: -107.784 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1132.086992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.086992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.181523 (E_RNA) where: Base-Base interactions energy: -787.038 where: short stacking energy: -334.257 Base-Backbone interact. energy: 1.266 local terms energy: -349.410234 where: bonds (distance) C4'-P energy: -64.162 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -86.436 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -99.947 Dist. restrs. and SS energy: 3.095 (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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1082.948395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.948395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.324040 (E_RNA) where: Base-Base interactions energy: -726.228 where: short stacking energy: -317.781 Base-Backbone interact. energy: -0.230 local terms energy: -357.865419 where: bonds (distance) C4'-P energy: -65.857 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -89.541 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1025.848036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.848036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.185001 (E_RNA) where: Base-Base interactions energy: -723.191 where: short stacking energy: -304.108 Base-Backbone interact. energy: 1.310 local terms energy: -310.303969 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -83.037 Dist. restrs. and SS energy: 6.337 (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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -891.793660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.793660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.965901 (E_RNA) where: Base-Base interactions energy: -633.922 where: short stacking energy: -261.969 Base-Backbone interact. energy: -2.572 local terms energy: -269.472576 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -71.929 Dist. restrs. and SS energy: 14.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -874.553086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.553086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.094494 (E_RNA) where: Base-Base interactions energy: -613.726 where: short stacking energy: -245.659 Base-Backbone interact. energy: -0.379 local terms energy: -268.989265 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -73.696 Dist. restrs. and SS energy: 8.541 (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: 331 Temperature: 0.900000 Total energy: -1279.511159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.511159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.421806 (E_RNA) where: Base-Base interactions energy: -853.513 where: short stacking energy: -389.205 Base-Backbone interact. energy: -0.589 local terms energy: -426.320205 where: bonds (distance) C4'-P energy: -80.887 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -84.460 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -125.911 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1243.703476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.703476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.672956 (E_RNA) where: Base-Base interactions energy: -838.683 where: short stacking energy: -384.544 Base-Backbone interact. energy: -0.903 local terms energy: -406.087141 where: bonds (distance) C4'-P energy: -73.962 bonds (distance) P-C4' energy: -78.364 flat angles C4'-P-C4' energy: -82.048 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -113.332 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1278.528152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.528152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.662694 (E_RNA) where: Base-Base interactions energy: -860.052 where: short stacking energy: -382.346 Base-Backbone interact. energy: -1.509 local terms energy: -420.101758 where: bonds (distance) C4'-P energy: -83.205 bonds (distance) P-C4' energy: -72.621 flat angles C4'-P-C4' energy: -88.966 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -116.325 Dist. restrs. and SS energy: 3.135 (S_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: 331 Temperature: 1.050000 Total energy: -1191.164171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.164171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.958684 (E_RNA) where: Base-Base interactions energy: -809.326 where: short stacking energy: -354.800 Base-Backbone interact. energy: -0.595 local terms energy: -383.037409 where: bonds (distance) C4'-P energy: -59.880 bonds (distance) P-C4' energy: -74.271 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -104.907 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1178.090434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.090434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.199885 (E_RNA) where: Base-Base interactions energy: -796.159 where: short stacking energy: -352.144 Base-Backbone interact. energy: -0.654 local terms energy: -383.385986 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -73.060 flat angles C4'-P-C4' energy: -84.179 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -116.201 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1140.096768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.096768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.732865 (E_RNA) where: Base-Base interactions energy: -770.843 where: short stacking energy: -348.801 Base-Backbone interact. energy: 1.000 local terms energy: -372.889717 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -81.232 flat angles P-C4'-P energy: -55.248 tors. eta vs tors. theta energy: -102.068 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1114.457211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.457211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.972591 (E_RNA) where: Base-Base interactions energy: -761.260 where: short stacking energy: -329.699 Base-Backbone interact. energy: -1.402 local terms energy: -354.310424 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -69.255 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -105.167 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1027.316753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.316753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.396725 (E_RNA) where: Base-Base interactions energy: -712.278 where: short stacking energy: -310.995 Base-Backbone interact. energy: 2.479 local terms energy: -323.598217 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -70.347 flat angles P-C4'-P energy: -60.027 tors. eta vs tors. theta energy: -85.319 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -922.680096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.680096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.889803 (E_RNA) where: Base-Base interactions energy: -636.650 where: short stacking energy: -261.265 Base-Backbone interact. energy: -1.476 local terms energy: -294.764404 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -69.462 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 10.210 (S_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: 331 Temperature: 1.350000 Total energy: -853.346026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.346026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.300602 (E_RNA) where: Base-Base interactions energy: -564.378 where: short stacking energy: -236.054 Base-Backbone interact. energy: -1.020 local terms energy: -302.903045 where: bonds (distance) C4'-P energy: -74.814 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -66.964 Dist. restrs. and SS energy: 14.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1274.696039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.696039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.974612 (E_RNA) where: Base-Base interactions energy: -853.142 where: short stacking energy: -383.511 Base-Backbone interact. energy: -1.886 local terms energy: -421.946877 where: bonds (distance) C4'-P energy: -73.610 bonds (distance) P-C4' energy: -78.765 flat angles C4'-P-C4' energy: -87.190 flat angles P-C4'-P energy: -67.923 tors. eta vs tors. theta energy: -114.459 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1253.617308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.617308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.800325 (E_RNA) where: Base-Base interactions energy: -842.167 where: short stacking energy: -374.289 Base-Backbone interact. energy: -1.278 local terms energy: -413.355533 where: bonds (distance) C4'-P energy: -73.328 bonds (distance) P-C4' energy: -77.495 flat angles C4'-P-C4' energy: -90.996 flat angles P-C4'-P energy: -60.815 tors. eta vs tors. theta energy: -110.721 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1253.420409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.420409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.674597 (E_RNA) where: Base-Base interactions energy: -855.606 where: short stacking energy: -386.384 Base-Backbone interact. energy: -0.522 local terms energy: -399.546807 where: bonds (distance) C4'-P energy: -72.139 bonds (distance) P-C4' energy: -69.831 flat angles C4'-P-C4' energy: -81.186 flat angles P-C4'-P energy: -59.799 tors. eta vs tors. theta energy: -116.592 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1193.677779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.677779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.345738 (E_RNA) where: Base-Base interactions energy: -801.762 where: short stacking energy: -361.085 Base-Backbone interact. energy: -1.026 local terms energy: -393.557672 where: bonds (distance) C4'-P energy: -71.575 bonds (distance) P-C4' energy: -76.848 flat angles C4'-P-C4' energy: -79.633 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -113.686 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1161.900092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.900092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.798108 (E_RNA) where: Base-Base interactions energy: -806.282 where: short stacking energy: -340.605 Base-Backbone interact. energy: -1.536 local terms energy: -356.980413 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -52.045 tors. eta vs tors. theta energy: -105.920 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1145.317931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.317931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.205449 (E_RNA) where: Base-Base interactions energy: -770.743 where: short stacking energy: -338.750 Base-Backbone interact. energy: -0.359 local terms energy: -376.103346 where: bonds (distance) C4'-P energy: -65.860 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -84.516 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -99.689 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1121.739295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.739295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.679736 (E_RNA) where: Base-Base interactions energy: -768.351 where: short stacking energy: -324.309 Base-Backbone interact. energy: -1.678 local terms energy: -353.650019 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -75.144 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -98.706 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -991.118348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.118348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.710750 (E_RNA) where: Base-Base interactions energy: -676.097 where: short stacking energy: -278.941 Base-Backbone interact. energy: -0.593 local terms energy: -319.020392 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -76.193 flat angles P-C4'-P energy: -46.186 tors. eta vs tors. theta energy: -80.007 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -911.648508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.648508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.575939 (E_RNA) where: Base-Base interactions energy: -625.139 where: short stacking energy: -258.398 Base-Backbone interact. energy: -0.936 local terms energy: -295.501448 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -47.465 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -867.957798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.957798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.802135 (E_RNA) where: Base-Base interactions energy: -598.329 where: short stacking energy: -245.142 Base-Backbone interact. energy: -0.841 local terms energy: -281.631740 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -72.731 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: 12.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1269.079086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.079086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.992995 (E_RNA) where: Base-Base interactions energy: -852.420 where: short stacking energy: -392.811 Base-Backbone interact. energy: -1.546 local terms energy: -417.027546 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -75.205 flat angles C4'-P-C4' energy: -84.993 flat angles P-C4'-P energy: -65.748 tors. eta vs tors. theta energy: -121.605 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1250.108228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.108228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.993176 (E_RNA) where: Base-Base interactions energy: -862.442 where: short stacking energy: -406.299 Base-Backbone interact. energy: -1.002 local terms energy: -388.549491 where: bonds (distance) C4'-P energy: -70.738 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -85.848 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -115.788 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1234.337508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.337508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.885658 (E_RNA) where: Base-Base interactions energy: -829.527 where: short stacking energy: -363.137 Base-Backbone interact. energy: -0.802 local terms energy: -406.556778 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -86.821 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -121.916 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1203.413494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.413494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.008728 (E_RNA) where: Base-Base interactions energy: -820.359 where: short stacking energy: -369.062 Base-Backbone interact. energy: 0.660 local terms energy: -387.309788 where: bonds (distance) C4'-P energy: -65.043 bonds (distance) P-C4' energy: -70.429 flat angles C4'-P-C4' energy: -82.505 flat angles P-C4'-P energy: -56.788 tors. eta vs tors. theta energy: -112.545 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1172.024806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.024806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.395530 (E_RNA) where: Base-Base interactions energy: -813.296 where: short stacking energy: -361.920 Base-Backbone interact. energy: 0.696 local terms energy: -361.795879 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -66.942 flat angles C4'-P-C4' energy: -73.419 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -101.209 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1128.709035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.709035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.289383 (E_RNA) where: Base-Base interactions energy: -794.497 where: short stacking energy: -334.929 Base-Backbone interact. energy: -1.371 local terms energy: -335.421388 where: bonds (distance) C4'-P energy: -76.545 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -99.363 Dist. restrs. and SS energy: 2.580 (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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1098.276160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.276160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.252152 (E_RNA) where: Base-Base interactions energy: -765.831 where: short stacking energy: -330.111 Base-Backbone interact. energy: -0.343 local terms energy: -334.078172 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -73.119 flat angles C4'-P-C4' energy: -67.988 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -97.333 Dist. restrs. and SS energy: 1.976 (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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -964.212955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.212955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.438799 (E_RNA) where: Base-Base interactions energy: -644.828 where: short stacking energy: -271.927 Base-Backbone interact. energy: -0.214 local terms energy: -328.396650 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -70.424 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -956.096629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.096629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.632564 (E_RNA) where: Base-Base interactions energy: -660.312 where: short stacking energy: -277.953 Base-Backbone interact. energy: -0.291 local terms energy: -306.028903 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -68.478 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -78.495 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -893.052536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.052536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.786307 (E_RNA) where: Base-Base interactions energy: -626.622 where: short stacking energy: -268.506 Base-Backbone interact. energy: -1.545 local terms energy: -279.619106 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 14.734 (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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1282.060348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.060348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.024226 (E_RNA) where: Base-Base interactions energy: -860.778 where: short stacking energy: -393.341 Base-Backbone interact. energy: 0.357 local terms energy: -424.603802 where: bonds (distance) C4'-P energy: -75.819 bonds (distance) P-C4' energy: -81.316 flat angles C4'-P-C4' energy: -87.816 flat angles P-C4'-P energy: -59.413 tors. eta vs tors. theta energy: -120.240 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1271.286812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.286812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.712779 (E_RNA) where: Base-Base interactions energy: -857.734 where: short stacking energy: -383.950 Base-Backbone interact. energy: 0.434 local terms energy: -416.412871 where: bonds (distance) C4'-P energy: -73.817 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -88.334 flat angles P-C4'-P energy: -57.842 tors. eta vs tors. theta energy: -122.898 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1236.377473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.377473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.196538 (E_RNA) where: Base-Base interactions energy: -849.470 where: short stacking energy: -367.853 Base-Backbone interact. energy: -0.659 local terms energy: -388.067513 where: bonds (distance) C4'-P energy: -69.343 bonds (distance) P-C4' energy: -68.652 flat angles C4'-P-C4' energy: -77.009 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -118.299 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1204.437654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.437654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.127791 (E_RNA) where: Base-Base interactions energy: -810.050 where: short stacking energy: -353.864 Base-Backbone interact. energy: -1.179 local terms energy: -394.899026 where: bonds (distance) C4'-P energy: -71.721 bonds (distance) P-C4' energy: -72.187 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -62.054 tors. eta vs tors. theta energy: -112.044 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1179.574974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.574974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.736355 (E_RNA) where: Base-Base interactions energy: -814.656 where: short stacking energy: -348.278 Base-Backbone interact. energy: -0.547 local terms energy: -368.533729 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -106.181 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1168.625288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.625288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.854078 (E_RNA) where: Base-Base interactions energy: -815.793 where: short stacking energy: -358.933 Base-Backbone interact. energy: -0.401 local terms energy: -355.660943 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -72.090 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -110.877 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1110.522211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.522211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.997468 (E_RNA) where: Base-Base interactions energy: -780.601 where: short stacking energy: -336.409 Base-Backbone interact. energy: -1.040 local terms energy: -330.356827 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -72.127 flat angles P-C4'-P energy: -58.676 tors. eta vs tors. theta energy: -92.633 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -936.671257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.671257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.496554 (E_RNA) where: Base-Base interactions energy: -652.266 where: short stacking energy: -269.136 Base-Backbone interact. energy: -1.151 local terms energy: -294.079049 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -932.448322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.448322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.193781 (E_RNA) where: Base-Base interactions energy: -657.259 where: short stacking energy: -265.596 Base-Backbone interact. energy: 1.656 local terms energy: -282.590893 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 5.745 (S_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: 334 Temperature: 1.350000 Total energy: -872.381966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.381966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.143198 (E_RNA) where: Base-Base interactions energy: -624.329 where: short stacking energy: -270.050 Base-Backbone interact. energy: 7.604 local terms energy: -267.417756 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 11.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1279.093138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.093138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.635019 (E_RNA) where: Base-Base interactions energy: -880.037 where: short stacking energy: -389.285 Base-Backbone interact. energy: -0.761 local terms energy: -401.836590 where: bonds (distance) C4'-P energy: -70.629 bonds (distance) P-C4' energy: -73.690 flat angles C4'-P-C4' energy: -85.706 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -110.059 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1262.994193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.994193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.810053 (E_RNA) where: Base-Base interactions energy: -844.430 where: short stacking energy: -391.864 Base-Backbone interact. energy: 0.092 local terms energy: -421.471923 where: bonds (distance) C4'-P energy: -76.230 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -90.723 flat angles P-C4'-P energy: -65.410 tors. eta vs tors. theta energy: -115.771 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1229.052981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.052981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.132407 (E_RNA) where: Base-Base interactions energy: -842.463 where: short stacking energy: -367.698 Base-Backbone interact. energy: -0.593 local terms energy: -388.077025 where: bonds (distance) C4'-P energy: -74.512 bonds (distance) P-C4' energy: -69.839 flat angles C4'-P-C4' energy: -73.987 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -115.898 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1210.495189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.495189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.554937 (E_RNA) where: Base-Base interactions energy: -813.453 where: short stacking energy: -357.809 Base-Backbone interact. energy: -0.601 local terms energy: -398.500600 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -73.053 flat angles C4'-P-C4' energy: -85.388 flat angles P-C4'-P energy: -53.672 tors. eta vs tors. theta energy: -114.973 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1184.037487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.037487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.690927 (E_RNA) where: Base-Base interactions energy: -822.320 where: short stacking energy: -362.578 Base-Backbone interact. energy: -0.987 local terms energy: -362.383816 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -84.909 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -113.322 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1164.432141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.432141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.199136 (E_RNA) where: Base-Base interactions energy: -799.805 where: short stacking energy: -355.598 Base-Backbone interact. energy: -0.855 local terms energy: -366.539165 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -77.262 flat angles C4'-P-C4' energy: -72.681 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -110.603 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1084.483160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.483160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.925310 (E_RNA) where: Base-Base interactions energy: -730.587 where: short stacking energy: -316.485 Base-Backbone interact. energy: -0.688 local terms energy: -356.650808 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -76.686 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -99.567 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -964.198507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.198507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.776291 (E_RNA) where: Base-Base interactions energy: -644.524 where: short stacking energy: -297.051 Base-Backbone interact. energy: -2.346 local terms energy: -331.905763 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -71.740 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -51.437 tors. eta vs tors. theta energy: -77.375 Dist. restrs. and SS energy: 14.578 (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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -908.992136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.992136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.878384 (E_RNA) where: Base-Base interactions energy: -647.055 where: short stacking energy: -280.403 Base-Backbone interact. energy: -0.057 local terms energy: -278.766131 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -69.064 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 16.886 (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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -851.503280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.503280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.520907 (E_RNA) where: Base-Base interactions energy: -589.257 where: short stacking energy: -242.563 Base-Backbone interact. energy: -1.829 local terms energy: -275.434747 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: 15.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1288.633601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.633601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.591421 (E_RNA) where: Base-Base interactions energy: -874.705 where: short stacking energy: -389.058 Base-Backbone interact. energy: -1.354 local terms energy: -414.531962 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -76.980 flat angles C4'-P-C4' energy: -94.489 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -111.780 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1247.569274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.569274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.471028 (E_RNA) where: Base-Base interactions energy: -826.800 where: short stacking energy: -373.764 Base-Backbone interact. energy: 0.418 local terms energy: -423.089131 where: bonds (distance) C4'-P energy: -76.047 bonds (distance) P-C4' energy: -75.318 flat angles C4'-P-C4' energy: -85.834 flat angles P-C4'-P energy: -67.628 tors. eta vs tors. theta energy: -118.262 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1220.981857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.981857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.635133 (E_RNA) where: Base-Base interactions energy: -844.767 where: short stacking energy: -365.777 Base-Backbone interact. energy: 0.190 local terms energy: -379.057799 where: bonds (distance) C4'-P energy: -71.459 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -80.576 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -105.544 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1231.389065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.389065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.496999 (E_RNA) where: Base-Base interactions energy: -836.763 where: short stacking energy: -376.710 Base-Backbone interact. energy: -1.142 local terms energy: -395.592014 where: bonds (distance) C4'-P energy: -73.311 bonds (distance) P-C4' energy: -80.065 flat angles C4'-P-C4' energy: -75.111 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -110.697 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1175.978116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.978116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.757965 (E_RNA) where: Base-Base interactions energy: -816.594 where: short stacking energy: -369.731 Base-Backbone interact. energy: 2.254 local terms energy: -365.418690 where: bonds (distance) C4'-P energy: -66.076 bonds (distance) P-C4' energy: -66.634 flat angles C4'-P-C4' energy: -71.991 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -107.999 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1131.643708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.643708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.659432 (E_RNA) where: Base-Base interactions energy: -775.632 where: short stacking energy: -350.808 Base-Backbone interact. energy: 5.783 local terms energy: -363.809676 where: bonds (distance) C4'-P energy: -76.714 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -73.667 flat angles P-C4'-P energy: -45.619 tors. eta vs tors. theta energy: -101.727 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1074.708512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.708512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.927618 (E_RNA) where: Base-Base interactions energy: -766.491 where: short stacking energy: -339.868 Base-Backbone interact. energy: -1.780 local terms energy: -309.657015 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -98.989 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -978.329957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.329957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.545609 (E_RNA) where: Base-Base interactions energy: -672.240 where: short stacking energy: -298.013 Base-Backbone interact. energy: -0.416 local terms energy: -314.890201 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -64.010 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -83.906 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -932.629213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.629213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.708902 (E_RNA) where: Base-Base interactions energy: -647.046 where: short stacking energy: -259.622 Base-Backbone interact. energy: -1.196 local terms energy: -291.466722 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -862.067878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.067878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.432837 (E_RNA) where: Base-Base interactions energy: -577.438 where: short stacking energy: -240.179 Base-Backbone interact. energy: -2.140 local terms energy: -289.855499 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1278.980552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.980552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.864032 (E_RNA) where: Base-Base interactions energy: -869.364 where: short stacking energy: -398.621 Base-Backbone interact. energy: -0.380 local terms energy: -411.120021 where: bonds (distance) C4'-P energy: -70.112 bonds (distance) P-C4' energy: -66.410 flat angles C4'-P-C4' energy: -90.484 flat angles P-C4'-P energy: -62.345 tors. eta vs tors. theta energy: -121.770 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1273.203179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.203179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.394224 (E_RNA) where: Base-Base interactions energy: -866.636 where: short stacking energy: -398.027 Base-Backbone interact. energy: -1.079 local terms energy: -408.679078 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -71.093 flat angles C4'-P-C4' energy: -85.954 flat angles P-C4'-P energy: -58.677 tors. eta vs tors. theta energy: -121.054 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1241.656664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.656664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.376893 (E_RNA) where: Base-Base interactions energy: -836.357 where: short stacking energy: -386.349 Base-Backbone interact. energy: -1.181 local terms energy: -405.839012 where: bonds (distance) C4'-P energy: -63.679 bonds (distance) P-C4' energy: -82.344 flat angles C4'-P-C4' energy: -81.545 flat angles P-C4'-P energy: -63.824 tors. eta vs tors. theta energy: -114.447 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1205.505286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.505286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.990574 (E_RNA) where: Base-Base interactions energy: -807.448 where: short stacking energy: -355.468 Base-Backbone interact. energy: -0.085 local terms energy: -400.457610 where: bonds (distance) C4'-P energy: -77.467 bonds (distance) P-C4' energy: -68.879 flat angles C4'-P-C4' energy: -83.479 flat angles P-C4'-P energy: -52.109 tors. eta vs tors. theta energy: -118.525 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1162.329355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.329355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.715642 (E_RNA) where: Base-Base interactions energy: -804.458 where: short stacking energy: -355.020 Base-Backbone interact. energy: -1.348 local terms energy: -359.909556 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -70.680 flat angles C4'-P-C4' energy: -80.474 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -102.095 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1146.734405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.734405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.848490 (E_RNA) where: Base-Base interactions energy: -792.776 where: short stacking energy: -352.105 Base-Backbone interact. energy: -0.507 local terms energy: -355.564906 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -105.377 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1128.345692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.345692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.667668 (E_RNA) where: Base-Base interactions energy: -778.646 where: short stacking energy: -327.631 Base-Backbone interact. energy: -1.451 local terms energy: -351.570534 where: bonds (distance) C4'-P energy: -68.502 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -105.149 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -972.556078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.556078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.293021 (E_RNA) where: Base-Base interactions energy: -665.041 where: short stacking energy: -288.622 Base-Backbone interact. energy: 0.553 local terms energy: -317.804764 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -70.169 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -88.206 Dist. restrs. and SS energy: 9.737 (S_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: -918.733766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.733766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.690074 (E_RNA) where: Base-Base interactions energy: -637.645 where: short stacking energy: -286.678 Base-Backbone interact. energy: -1.335 local terms energy: -291.709935 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -70.137 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -76.628 Dist. restrs. and SS energy: 11.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -855.033333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.033333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.129514 (E_RNA) where: Base-Base interactions energy: -587.275 where: short stacking energy: -258.525 Base-Backbone interact. energy: -0.251 local terms energy: -281.603069 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -70.853 Dist. restrs. and SS energy: 14.096 (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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1303.449529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.449529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.182038 (E_RNA) where: Base-Base interactions energy: -892.452 where: short stacking energy: -413.108 Base-Backbone interact. energy: 0.045 local terms energy: -413.775573 where: bonds (distance) C4'-P energy: -74.651 bonds (distance) P-C4' energy: -77.460 flat angles C4'-P-C4' energy: -85.277 flat angles P-C4'-P energy: -49.834 tors. eta vs tors. theta energy: -126.553 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1259.736650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.736650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.331283 (E_RNA) where: Base-Base interactions energy: -845.722 where: short stacking energy: -393.790 Base-Backbone interact. energy: -0.304 local terms energy: -416.305464 where: bonds (distance) C4'-P energy: -72.637 bonds (distance) P-C4' energy: -79.568 flat angles C4'-P-C4' energy: -84.290 flat angles P-C4'-P energy: -63.551 tors. eta vs tors. theta energy: -116.259 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1225.785402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.785402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.187974 (E_RNA) where: Base-Base interactions energy: -835.303 where: short stacking energy: -379.671 Base-Backbone interact. energy: -1.064 local terms energy: -392.820611 where: bonds (distance) C4'-P energy: -72.564 bonds (distance) P-C4' energy: -69.514 flat angles C4'-P-C4' energy: -77.031 flat angles P-C4'-P energy: -60.551 tors. eta vs tors. theta energy: -113.160 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1226.126091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.126091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.082789 (E_RNA) where: Base-Base interactions energy: -853.742 where: short stacking energy: -363.712 Base-Backbone interact. energy: -1.163 local terms energy: -375.178352 where: bonds (distance) C4'-P energy: -65.953 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -110.397 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1171.146046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.146046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.486428 (E_RNA) where: Base-Base interactions energy: -810.962 where: short stacking energy: -360.999 Base-Backbone interact. energy: -0.361 local terms energy: -362.163202 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -77.090 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -116.285 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1145.172708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.172708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.044747 (E_RNA) where: Base-Base interactions energy: -786.196 where: short stacking energy: -342.705 Base-Backbone interact. energy: 0.177 local terms energy: -362.025854 where: bonds (distance) C4'-P energy: -66.588 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -109.015 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1116.555637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.555637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.607276 (E_RNA) where: Base-Base interactions energy: -773.241 where: short stacking energy: -338.663 Base-Backbone interact. energy: -0.636 local terms energy: -343.730180 where: bonds (distance) C4'-P energy: -66.879 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -76.626 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -93.439 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1005.559698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.559698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.970894 (E_RNA) where: Base-Base interactions energy: -676.489 where: short stacking energy: -291.266 Base-Backbone interact. energy: 2.125 local terms energy: -341.607115 where: bonds (distance) C4'-P energy: -66.160 bonds (distance) P-C4' energy: -70.421 flat angles C4'-P-C4' energy: -67.304 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -88.388 Dist. restrs. and SS energy: 10.411 (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: 338 Temperature: 1.300000 Total energy: -909.146857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.146857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.421070 (E_RNA) where: Base-Base interactions energy: -627.761 where: short stacking energy: -260.882 Base-Backbone interact. energy: 0.263 local terms energy: -293.922775 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -68.500 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: 12.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -855.341884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.341884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.411331 (E_RNA) where: Base-Base interactions energy: -579.888 where: short stacking energy: -253.097 Base-Backbone interact. energy: 4.686 local terms energy: -295.208975 where: bonds (distance) C4'-P energy: -72.452 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: 15.069 (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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1272.854673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.854673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.285271 (E_RNA) where: Base-Base interactions energy: -856.261 where: short stacking energy: -390.281 Base-Backbone interact. energy: -1.164 local terms energy: -417.860157 where: bonds (distance) C4'-P energy: -81.856 bonds (distance) P-C4' energy: -75.463 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -122.657 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1246.100335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.100335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.324639 (E_RNA) where: Base-Base interactions energy: -849.661 where: short stacking energy: -375.714 Base-Backbone interact. energy: -2.134 local terms energy: -397.529082 where: bonds (distance) C4'-P energy: -71.090 bonds (distance) P-C4' energy: -65.307 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -57.309 tors. eta vs tors. theta energy: -117.568 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1219.339132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.339132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.520218 (E_RNA) where: Base-Base interactions energy: -825.979 where: short stacking energy: -373.948 Base-Backbone interact. energy: -0.358 local terms energy: -395.183321 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -78.105 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -61.304 tors. eta vs tors. theta energy: -115.351 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1204.188096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.188096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.489739 (E_RNA) where: Base-Base interactions energy: -818.072 where: short stacking energy: -371.802 Base-Backbone interact. energy: -1.032 local terms energy: -388.386296 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -75.154 flat angles C4'-P-C4' energy: -88.951 flat angles P-C4'-P energy: -51.529 tors. eta vs tors. theta energy: -112.541 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1157.430919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.430919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.257710 (E_RNA) where: Base-Base interactions energy: -791.894 where: short stacking energy: -344.111 Base-Backbone interact. energy: -0.277 local terms energy: -367.086567 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -72.129 flat angles P-C4'-P energy: -52.282 tors. eta vs tors. theta energy: -105.508 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1151.620579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.620579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.462823 (E_RNA) where: Base-Base interactions energy: -786.817 where: short stacking energy: -343.481 Base-Backbone interact. energy: -0.935 local terms energy: -367.710304 where: bonds (distance) C4'-P energy: -60.633 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -87.563 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -107.762 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1130.450013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.450013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.720129 (E_RNA) where: Base-Base interactions energy: -784.895 where: short stacking energy: -344.643 Base-Backbone interact. energy: 1.479 local terms energy: -348.304324 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -76.484 flat angles P-C4'-P energy: -62.599 tors. eta vs tors. theta energy: -98.281 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1031.851297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.851297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.681765 (E_RNA) where: Base-Base interactions energy: -697.052 where: short stacking energy: -281.276 Base-Backbone interact. energy: 1.668 local terms energy: -341.296827 where: bonds (distance) C4'-P energy: -66.904 bonds (distance) P-C4' energy: -67.053 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -883.834468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.834468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.326371 (E_RNA) where: Base-Base interactions energy: -607.655 where: short stacking energy: -261.425 Base-Backbone interact. energy: -0.594 local terms energy: -289.077707 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -64.857 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -850.877047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.877047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.215168 (E_RNA) where: Base-Base interactions energy: -588.381 where: short stacking energy: -234.057 Base-Backbone interact. energy: -3.143 local terms energy: -273.691572 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: 14.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1299.715890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.715890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.718519 (E_RNA) where: Base-Base interactions energy: -867.531 where: short stacking energy: -387.575 Base-Backbone interact. energy: -0.746 local terms energy: -433.441587 where: bonds (distance) C4'-P energy: -80.679 bonds (distance) P-C4' energy: -87.599 flat angles C4'-P-C4' energy: -84.224 flat angles P-C4'-P energy: -64.449 tors. eta vs tors. theta energy: -116.490 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1259.180382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.180382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.293913 (E_RNA) where: Base-Base interactions energy: -846.664 where: short stacking energy: -381.264 Base-Backbone interact. energy: -0.323 local terms energy: -414.306929 where: bonds (distance) C4'-P energy: -72.377 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -90.081 flat angles P-C4'-P energy: -59.890 tors. eta vs tors. theta energy: -114.794 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1249.185766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.185766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.291357 (E_RNA) where: Base-Base interactions energy: -851.083 where: short stacking energy: -381.926 Base-Backbone interact. energy: -1.558 local terms energy: -399.650948 where: bonds (distance) C4'-P energy: -70.178 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -86.261 flat angles P-C4'-P energy: -61.508 tors. eta vs tors. theta energy: -113.764 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1217.215934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.215934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.773469 (E_RNA) where: Base-Base interactions energy: -820.920 where: short stacking energy: -358.819 Base-Backbone interact. energy: -0.537 local terms energy: -398.316350 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -78.759 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -64.675 tors. eta vs tors. theta energy: -106.161 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1168.842048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.842048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.088844 (E_RNA) where: Base-Base interactions energy: -796.193 where: short stacking energy: -354.080 Base-Backbone interact. energy: -0.826 local terms energy: -374.069572 where: bonds (distance) C4'-P energy: -73.473 bonds (distance) P-C4' energy: -62.602 flat angles C4'-P-C4' energy: -83.020 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -105.181 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1151.012682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.012682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.577129 (E_RNA) where: Base-Base interactions energy: -792.919 where: short stacking energy: -344.698 Base-Backbone interact. energy: -1.226 local terms energy: -359.431513 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -70.985 flat angles P-C4'-P energy: -62.391 tors. eta vs tors. theta energy: -109.975 Dist. restrs. and SS energy: 2.564 (S_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: 340 Temperature: 1.200000 Total energy: -1071.092857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.092857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.684084 (E_RNA) where: Base-Base interactions energy: -718.727 where: short stacking energy: -317.347 Base-Backbone interact. energy: -0.668 local terms energy: -354.288977 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -94.482 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -995.455638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.455638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.642854 (E_RNA) where: Base-Base interactions energy: -680.964 where: short stacking energy: -291.245 Base-Backbone interact. energy: 4.621 local terms energy: -327.300189 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -74.919 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -79.073 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -906.421198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.421198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.989949 (E_RNA) where: Base-Base interactions energy: -647.325 where: short stacking energy: -262.890 Base-Backbone interact. energy: -0.919 local terms energy: -267.745565 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -75.829 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: 9.569 (S_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: 340 Temperature: 1.350000 Total energy: -892.593597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.593597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.763492 (E_RNA) where: Base-Base interactions energy: -628.569 where: short stacking energy: -265.903 Base-Backbone interact. energy: -2.303 local terms energy: -274.891882 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: 13.170 (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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1276.522548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.522548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.736481 (E_RNA) where: Base-Base interactions energy: -863.635 where: short stacking energy: -392.743 Base-Backbone interact. energy: -1.796 local terms energy: -413.306371 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -84.349 flat angles P-C4'-P energy: -66.101 tors. eta vs tors. theta energy: -122.220 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1270.290563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.290563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.199273 (E_RNA) where: Base-Base interactions energy: -866.870 where: short stacking energy: -385.598 Base-Backbone interact. energy: -1.166 local terms energy: -406.162745 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -90.930 flat angles P-C4'-P energy: -57.281 tors. eta vs tors. theta energy: -120.494 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1233.477897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.477897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.892480 (E_RNA) where: Base-Base interactions energy: -844.471 where: short stacking energy: -370.800 Base-Backbone interact. energy: 0.098 local terms energy: -391.518871 where: bonds (distance) C4'-P energy: -69.902 bonds (distance) P-C4' energy: -65.294 flat angles C4'-P-C4' energy: -83.748 flat angles P-C4'-P energy: -56.485 tors. eta vs tors. theta energy: -116.090 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1204.036279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.036279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.522716 (E_RNA) where: Base-Base interactions energy: -818.641 where: short stacking energy: -352.308 Base-Backbone interact. energy: -0.785 local terms energy: -386.096731 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -77.519 flat angles P-C4'-P energy: -58.564 tors. eta vs tors. theta energy: -105.843 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1183.029614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.029614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.304208 (E_RNA) where: Base-Base interactions energy: -807.004 where: short stacking energy: -352.256 Base-Backbone interact. energy: 2.474 local terms energy: -380.773937 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -91.737 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -115.280 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1149.117309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.117309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.840626 (E_RNA) where: Base-Base interactions energy: -800.208 where: short stacking energy: -349.804 Base-Backbone interact. energy: -1.016 local terms energy: -351.616209 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -74.795 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -105.813 Dist. restrs. and SS energy: 3.723 (S_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: 341 Temperature: 1.200000 Total energy: -1096.980247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.980247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.460472 (E_RNA) where: Base-Base interactions energy: -747.471 where: short stacking energy: -318.214 Base-Backbone interact. energy: -0.832 local terms energy: -351.157612 where: bonds (distance) C4'-P energy: -70.381 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -78.449 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -92.255 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -994.557720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.557720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.337219 (E_RNA) where: Base-Base interactions energy: -694.229 where: short stacking energy: -291.328 Base-Backbone interact. energy: -2.315 local terms energy: -309.793891 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -79.892 Dist. restrs. and SS energy: 11.779 (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: 341 Temperature: 1.300000 Total energy: -909.657953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.657953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.357040 (E_RNA) where: Base-Base interactions energy: -611.980 where: short stacking energy: -277.813 Base-Backbone interact. energy: -0.749 local terms energy: -304.628255 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -878.360102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.360102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.995249 (E_RNA) where: Base-Base interactions energy: -609.379 where: short stacking energy: -244.679 Base-Backbone interact. energy: 1.435 local terms energy: -278.050783 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -67.679 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -66.533 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1285.053464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.053464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.271821 (E_RNA) where: Base-Base interactions energy: -873.382 where: short stacking energy: -392.682 Base-Backbone interact. energy: -1.427 local terms energy: -414.462300 where: bonds (distance) C4'-P energy: -74.147 bonds (distance) P-C4' energy: -77.407 flat angles C4'-P-C4' energy: -84.895 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -121.909 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1244.020426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.020426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.139415 (E_RNA) where: Base-Base interactions energy: -848.295 where: short stacking energy: -373.303 Base-Backbone interact. energy: 0.294 local terms energy: -400.138230 where: bonds (distance) C4'-P energy: -68.579 bonds (distance) P-C4' energy: -81.337 flat angles C4'-P-C4' energy: -84.034 flat angles P-C4'-P energy: -50.243 tors. eta vs tors. theta energy: -115.945 Dist. restrs. and SS energy: 4.119 (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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1236.445275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.445275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.519112 (E_RNA) where: Base-Base interactions energy: -846.641 where: short stacking energy: -372.687 Base-Backbone interact. energy: -0.760 local terms energy: -391.118150 where: bonds (distance) C4'-P energy: -71.493 bonds (distance) P-C4' energy: -73.097 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -107.498 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1193.789382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.789382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.296988 (E_RNA) where: Base-Base interactions energy: -800.834 where: short stacking energy: -356.222 Base-Backbone interact. energy: -0.569 local terms energy: -393.893957 where: bonds (distance) C4'-P energy: -72.485 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -85.637 flat angles P-C4'-P energy: -58.586 tors. eta vs tors. theta energy: -115.528 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1189.800574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.800574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.719762 (E_RNA) where: Base-Base interactions energy: -815.483 where: short stacking energy: -359.512 Base-Backbone interact. energy: -1.724 local terms energy: -375.512959 where: bonds (distance) C4'-P energy: -75.160 bonds (distance) P-C4' energy: -69.134 flat angles C4'-P-C4' energy: -73.366 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -111.027 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1143.081643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.081643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.436315 (E_RNA) where: Base-Base interactions energy: -781.358 where: short stacking energy: -344.768 Base-Backbone interact. energy: -1.120 local terms energy: -363.958321 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -77.455 flat angles P-C4'-P energy: -56.835 tors. eta vs tors. theta energy: -101.941 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1122.120183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.120183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.139948 (E_RNA) where: Base-Base interactions energy: -777.425 where: short stacking energy: -323.605 Base-Backbone interact. energy: -1.149 local terms energy: -348.566483 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -64.798 flat angles C4'-P-C4' energy: -79.655 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -90.896 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1031.932532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.932532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.058842 (E_RNA) where: Base-Base interactions energy: -712.379 where: short stacking energy: -298.285 Base-Backbone interact. energy: 0.710 local terms energy: -326.390427 where: bonds (distance) C4'-P energy: -65.224 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -78.605 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -80.353 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -874.054328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.054328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.644641 (E_RNA) where: Base-Base interactions energy: -600.989 where: short stacking energy: -255.048 Base-Backbone interact. energy: 1.503 local terms energy: -286.158804 where: bonds (distance) C4'-P energy: -65.049 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -843.803090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.803090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.080379 (E_RNA) where: Base-Base interactions energy: -569.977 where: short stacking energy: -232.685 Base-Backbone interact. energy: -1.516 local terms energy: -285.587303 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 13.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1310.525911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.445567 (E_RNA) where: Base-Base interactions energy: -894.330 where: short stacking energy: -395.986 Base-Backbone interact. energy: -2.153 local terms energy: -415.963302 where: bonds (distance) C4'-P energy: -73.817 bonds (distance) P-C4' energy: -72.129 flat angles C4'-P-C4' energy: -89.212 flat angles P-C4'-P energy: -59.617 tors. eta vs tors. theta energy: -121.189 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1271.144461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.144461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.008360 (E_RNA) where: Base-Base interactions energy: -874.899 where: short stacking energy: -395.790 Base-Backbone interact. energy: -1.199 local terms energy: -397.910644 where: bonds (distance) C4'-P energy: -72.731 bonds (distance) P-C4' energy: -72.177 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -120.574 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1242.455549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.455549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.271499 (E_RNA) where: Base-Base interactions energy: -855.320 where: short stacking energy: -364.979 Base-Backbone interact. energy: -0.861 local terms energy: -389.090638 where: bonds (distance) C4'-P energy: -81.363 bonds (distance) P-C4' energy: -73.321 flat angles C4'-P-C4' energy: -73.636 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -109.522 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1200.204991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.204991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.560085 (E_RNA) where: Base-Base interactions energy: -821.904 where: short stacking energy: -352.730 Base-Backbone interact. energy: -0.753 local terms energy: -379.903592 where: bonds (distance) C4'-P energy: -73.342 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -76.419 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -103.408 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1198.413191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.413191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.206782 (E_RNA) where: Base-Base interactions energy: -816.058 where: short stacking energy: -376.611 Base-Backbone interact. energy: 0.306 local terms energy: -384.455144 where: bonds (distance) C4'-P energy: -66.048 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -79.417 flat angles P-C4'-P energy: -61.443 tors. eta vs tors. theta energy: -114.899 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1143.611380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.611380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.709232 (E_RNA) where: Base-Base interactions energy: -792.956 where: short stacking energy: -324.603 Base-Backbone interact. energy: -1.858 local terms energy: -353.895581 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -76.022 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -104.462 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1132.680064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.680064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.590717 (E_RNA) where: Base-Base interactions energy: -773.979 where: short stacking energy: -334.431 Base-Backbone interact. energy: -0.768 local terms energy: -360.843877 where: bonds (distance) C4'-P energy: -65.911 bonds (distance) P-C4' energy: -67.861 flat angles C4'-P-C4' energy: -74.471 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -102.515 Dist. restrs. and SS energy: 2.911 (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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1025.079709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.079709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.465307 (E_RNA) where: Base-Base interactions energy: -726.465 where: short stacking energy: -291.317 Base-Backbone interact. energy: 2.733 local terms energy: -307.732898 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -884.395327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.395327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.154210 (E_RNA) where: Base-Base interactions energy: -595.304 where: short stacking energy: -240.995 Base-Backbone interact. energy: -1.230 local terms energy: -295.620105 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -70.096 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 7.759 (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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -858.251123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.251123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.229729 (E_RNA) where: Base-Base interactions energy: -598.111 where: short stacking energy: -239.632 Base-Backbone interact. energy: -0.098 local terms energy: -273.020664 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -69.103 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -63.490 Dist. restrs. and SS energy: 12.979 (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: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1304.297538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.297538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.537984 (E_RNA) where: Base-Base interactions energy: -879.108 where: short stacking energy: -399.661 Base-Backbone interact. energy: -4.850 local terms energy: -422.580004 where: bonds (distance) C4'-P energy: -77.490 bonds (distance) P-C4' energy: -76.329 flat angles C4'-P-C4' energy: -85.470 flat angles P-C4'-P energy: -58.550 tors. eta vs tors. theta energy: -124.741 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1272.890323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.890323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.589694 (E_RNA) where: Base-Base interactions energy: -863.023 where: short stacking energy: -397.772 Base-Backbone interact. energy: 0.522 local terms energy: -413.088187 where: bonds (distance) C4'-P energy: -76.776 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -83.777 flat angles P-C4'-P energy: -59.453 tors. eta vs tors. theta energy: -127.114 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1242.873750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.873750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.530652 (E_RNA) where: Base-Base interactions energy: -841.182 where: short stacking energy: -379.634 Base-Backbone interact. energy: -1.292 local terms energy: -403.057626 where: bonds (distance) C4'-P energy: -70.464 bonds (distance) P-C4' energy: -81.408 flat angles C4'-P-C4' energy: -79.313 flat angles P-C4'-P energy: -57.849 tors. eta vs tors. theta energy: -114.024 Dist. restrs. and SS energy: 2.657 (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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1214.363277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.363277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.760034 (E_RNA) where: Base-Base interactions energy: -830.010 where: short stacking energy: -377.941 Base-Backbone interact. energy: -2.073 local terms energy: -384.677133 where: bonds (distance) C4'-P energy: -64.854 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -87.969 flat angles P-C4'-P energy: -55.501 tors. eta vs tors. theta energy: -101.743 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1183.804484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.804484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.095484 (E_RNA) where: Base-Base interactions energy: -813.143 where: short stacking energy: -371.305 Base-Backbone interact. energy: -1.082 local terms energy: -371.870767 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -89.035 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -109.793 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1150.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.351592 (E_RNA) where: Base-Base interactions energy: -789.591 where: short stacking energy: -343.194 Base-Backbone interact. energy: -0.948 local terms energy: -363.812168 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -78.794 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -105.404 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1113.761357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.761357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.639505 (E_RNA) where: Base-Base interactions energy: -761.404 where: short stacking energy: -320.456 Base-Backbone interact. energy: -0.299 local terms energy: -353.936123 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -71.756 flat angles P-C4'-P energy: -61.338 tors. eta vs tors. theta energy: -98.179 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1052.126782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.126782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.241526 (E_RNA) where: Base-Base interactions energy: -719.685 where: short stacking energy: -301.410 Base-Backbone interact. energy: -1.828 local terms energy: -338.728507 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -76.507 flat angles C4'-P-C4' energy: -68.252 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -87.139 Dist. restrs. and SS energy: 8.115 (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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -900.865468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.865468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.097657 (E_RNA) where: Base-Base interactions energy: -607.625 where: short stacking energy: -259.267 Base-Backbone interact. energy: -1.234 local terms energy: -302.238757 where: bonds (distance) C4'-P energy: -69.988 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -869.055331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.055331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.711105 (E_RNA) where: Base-Base interactions energy: -590.067 where: short stacking energy: -238.002 Base-Backbone interact. energy: -1.479 local terms energy: -287.164536 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -79.984 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -73.513 Dist. restrs. and SS energy: 9.656 (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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1299.451506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.451506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.462131 (E_RNA) where: Base-Base interactions energy: -876.628 where: short stacking energy: -406.750 Base-Backbone interact. energy: -3.136 local terms energy: -421.697659 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -78.094 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -62.861 tors. eta vs tors. theta energy: -123.690 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1268.902125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.902125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.436398 (E_RNA) where: Base-Base interactions energy: -847.998 where: short stacking energy: -377.915 Base-Backbone interact. energy: -0.508 local terms energy: -422.930307 where: bonds (distance) C4'-P energy: -70.961 bonds (distance) P-C4' energy: -76.752 flat angles C4'-P-C4' energy: -86.129 flat angles P-C4'-P energy: -65.756 tors. eta vs tors. theta energy: -123.333 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1236.683988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.683988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.758791 (E_RNA) where: Base-Base interactions energy: -829.999 where: short stacking energy: -363.958 Base-Backbone interact. energy: -0.494 local terms energy: -410.265655 where: bonds (distance) C4'-P energy: -76.348 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -90.738 flat angles P-C4'-P energy: -55.732 tors. eta vs tors. theta energy: -120.674 Dist. restrs. and SS energy: 4.075 (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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1227.062061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.062061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.380323 (E_RNA) where: Base-Base interactions energy: -841.850 where: short stacking energy: -371.917 Base-Backbone interact. energy: -0.444 local terms energy: -387.085964 where: bonds (distance) C4'-P energy: -77.796 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -74.633 flat angles P-C4'-P energy: -60.017 tors. eta vs tors. theta energy: -114.446 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1180.905926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.905926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.784581 (E_RNA) where: Base-Base interactions energy: -800.337 where: short stacking energy: -347.473 Base-Backbone interact. energy: -2.759 local terms energy: -381.689473 where: bonds (distance) C4'-P energy: -70.693 bonds (distance) P-C4' energy: -75.435 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -110.379 Dist. restrs. and SS energy: 3.879 (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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1156.957108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.957108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.654894 (E_RNA) where: Base-Base interactions energy: -795.686 where: short stacking energy: -347.932 Base-Backbone interact. energy: -1.165 local terms energy: -361.803955 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -64.717 flat angles C4'-P-C4' energy: -78.582 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -112.286 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1128.980580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.980580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.490678 (E_RNA) where: Base-Base interactions energy: -792.498 where: short stacking energy: -336.346 Base-Backbone interact. energy: 1.004 local terms energy: -341.996886 where: bonds (distance) C4'-P energy: -58.375 bonds (distance) P-C4' energy: -66.078 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -104.409 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1045.106505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.106505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.336164 (E_RNA) where: Base-Base interactions energy: -731.827 where: short stacking energy: -311.682 Base-Backbone interact. energy: 0.834 local terms energy: -317.343573 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -77.227 flat angles P-C4'-P energy: -48.597 tors. eta vs tors. theta energy: -92.469 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -891.656268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.656268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.750363 (E_RNA) where: Base-Base interactions energy: -609.818 where: short stacking energy: -264.156 Base-Backbone interact. energy: 0.845 local terms energy: -294.777566 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -67.501 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -82.549 Dist. restrs. and SS energy: 12.094 (S_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: 345 Temperature: 1.350000 Total energy: -853.474052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.474052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.108446 (E_RNA) where: Base-Base interactions energy: -577.871 where: short stacking energy: -247.504 Base-Backbone interact. energy: -1.592 local terms energy: -287.644849 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -65.126 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 13.634 (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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1294.122088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.122088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.315648 (E_RNA) where: Base-Base interactions energy: -878.836 where: short stacking energy: -401.222 Base-Backbone interact. energy: -1.364 local terms energy: -416.115735 where: bonds (distance) C4'-P energy: -76.943 bonds (distance) P-C4' energy: -76.007 flat angles C4'-P-C4' energy: -86.876 flat angles P-C4'-P energy: -60.448 tors. eta vs tors. theta energy: -115.841 Dist. restrs. and SS energy: 2.194 (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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1270.229942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.229942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.224563 (E_RNA) where: Base-Base interactions energy: -858.768 where: short stacking energy: -378.668 Base-Backbone interact. energy: -1.979 local terms energy: -413.477510 where: bonds (distance) C4'-P energy: -82.851 bonds (distance) P-C4' energy: -70.919 flat angles C4'-P-C4' energy: -80.894 flat angles P-C4'-P energy: -63.062 tors. eta vs tors. theta energy: -115.751 Dist. restrs. and SS energy: 3.995 (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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1230.223851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.223851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.096852 (E_RNA) where: Base-Base interactions energy: -841.639 where: short stacking energy: -372.349 Base-Backbone interact. energy: -0.686 local terms energy: -390.771928 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -71.975 flat angles C4'-P-C4' energy: -79.228 flat angles P-C4'-P energy: -63.854 tors. eta vs tors. theta energy: -120.436 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1179.508286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.508286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.240781 (E_RNA) where: Base-Base interactions energy: -818.633 where: short stacking energy: -348.782 Base-Backbone interact. energy: 0.515 local terms energy: -366.122959 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -76.170 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -113.596 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1195.297661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.297661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.904543 (E_RNA) where: Base-Base interactions energy: -827.713 where: short stacking energy: -364.650 Base-Backbone interact. energy: -0.801 local terms energy: -369.389981 where: bonds (distance) C4'-P energy: -68.023 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -113.479 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1203.083711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.083711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.134563 (E_RNA) where: Base-Base interactions energy: -815.828 where: short stacking energy: -366.147 Base-Backbone interact. energy: -0.848 local terms energy: -389.457978 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -68.525 flat angles C4'-P-C4' energy: -81.201 flat angles P-C4'-P energy: -55.850 tors. eta vs tors. theta energy: -111.162 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1133.127038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.127038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.031036 (E_RNA) where: Base-Base interactions energy: -801.891 where: short stacking energy: -338.612 Base-Backbone interact. energy: -2.323 local terms energy: -330.816438 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -68.184 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -101.887 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1024.646190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.646190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.195820 (E_RNA) where: Base-Base interactions energy: -702.947 where: short stacking energy: -296.394 Base-Backbone interact. energy: -0.144 local terms energy: -329.104961 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -853.808776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.808776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.732227 (E_RNA) where: Base-Base interactions energy: -583.895 where: short stacking energy: -246.693 Base-Backbone interact. energy: -1.517 local terms energy: -281.320915 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 12.923 (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: 346 Temperature: 1.350000 Total energy: -865.416352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.416352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.584672 (E_RNA) where: Base-Base interactions energy: -580.724 where: short stacking energy: -253.666 Base-Backbone interact. energy: -0.259 local terms energy: -294.600803 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: 10.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1284.415018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.415018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.018985 (E_RNA) where: Base-Base interactions energy: -872.574 where: short stacking energy: -402.244 Base-Backbone interact. energy: -1.772 local terms energy: -411.672999 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -73.422 flat angles C4'-P-C4' energy: -85.818 flat angles P-C4'-P energy: -57.215 tors. eta vs tors. theta energy: -120.563 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1256.427638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.427638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.568664 (E_RNA) where: Base-Base interactions energy: -850.154 where: short stacking energy: -367.608 Base-Backbone interact. energy: -1.609 local terms energy: -407.805508 where: bonds (distance) C4'-P energy: -75.066 bonds (distance) P-C4' energy: -76.136 flat angles C4'-P-C4' energy: -84.190 flat angles P-C4'-P energy: -59.295 tors. eta vs tors. theta energy: -113.120 Dist. restrs. and SS energy: 3.141 (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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1240.854789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.854789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.743029 (E_RNA) where: Base-Base interactions energy: -848.425 where: short stacking energy: -383.121 Base-Backbone interact. energy: -0.847 local terms energy: -393.471108 where: bonds (distance) C4'-P energy: -71.831 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -75.259 flat angles P-C4'-P energy: -61.381 tors. eta vs tors. theta energy: -119.810 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1177.986262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.986262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.382093 (E_RNA) where: Base-Base interactions energy: -810.943 where: short stacking energy: -350.546 Base-Backbone interact. energy: -0.665 local terms energy: -368.774201 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -84.330 flat angles P-C4'-P energy: -57.945 tors. eta vs tors. theta energy: -110.881 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1180.584584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.584584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.534218 (E_RNA) where: Base-Base interactions energy: -807.202 where: short stacking energy: -342.023 Base-Backbone interact. energy: 0.288 local terms energy: -376.621123 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -59.409 flat angles C4'-P-C4' energy: -84.570 flat angles P-C4'-P energy: -54.739 tors. eta vs tors. theta energy: -103.721 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1150.105397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.105397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.343119 (E_RNA) where: Base-Base interactions energy: -776.964 where: short stacking energy: -338.161 Base-Backbone interact. energy: -0.622 local terms energy: -373.757170 where: bonds (distance) C4'-P energy: -71.052 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -83.110 flat angles P-C4'-P energy: -55.046 tors. eta vs tors. theta energy: -106.560 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1130.933940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.933940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.490756 (E_RNA) where: Base-Base interactions energy: -770.068 where: short stacking energy: -339.260 Base-Backbone interact. energy: -0.909 local terms energy: -362.513301 where: bonds (distance) C4'-P energy: -67.269 bonds (distance) P-C4' energy: -69.565 flat angles C4'-P-C4' energy: -81.253 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -97.571 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1033.511646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.511646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.568536 (E_RNA) where: Base-Base interactions energy: -719.677 where: short stacking energy: -307.796 Base-Backbone interact. energy: -0.794 local terms energy: -317.098032 where: bonds (distance) C4'-P energy: -60.193 bonds (distance) P-C4' energy: -70.643 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: 4.057 (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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -889.634678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.634678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.660010 (E_RNA) where: Base-Base interactions energy: -607.854 where: short stacking energy: -252.480 Base-Backbone interact. energy: 1.183 local terms energy: -296.988916 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -66.342 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: 14.025 (S_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: -848.298517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.298517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.106454 (E_RNA) where: Base-Base interactions energy: -583.686 where: short stacking energy: -241.910 Base-Backbone interact. energy: -0.777 local terms energy: -277.643295 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -57.799 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: 13.808 (S_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: 348 Temperature: 0.900000 Total energy: -1275.533120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.533120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.678883 (E_RNA) where: Base-Base interactions energy: -857.433 where: short stacking energy: -393.666 Base-Backbone interact. energy: -2.096 local terms energy: -420.149941 where: bonds (distance) C4'-P energy: -68.569 bonds (distance) P-C4' energy: -79.835 flat angles C4'-P-C4' energy: -95.507 flat angles P-C4'-P energy: -59.468 tors. eta vs tors. theta energy: -116.771 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1271.604790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.604790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.459794 (E_RNA) where: Base-Base interactions energy: -878.665 where: short stacking energy: -394.685 Base-Backbone interact. energy: -0.402 local terms energy: -394.392393 where: bonds (distance) C4'-P energy: -67.280 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -85.549 flat angles P-C4'-P energy: -59.121 tors. eta vs tors. theta energy: -113.496 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1242.595068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.595068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.403609 (E_RNA) where: Base-Base interactions energy: -850.096 where: short stacking energy: -374.532 Base-Backbone interact. energy: -0.964 local terms energy: -393.344186 where: bonds (distance) C4'-P energy: -65.758 bonds (distance) P-C4' energy: -69.492 flat angles C4'-P-C4' energy: -84.088 flat angles P-C4'-P energy: -56.380 tors. eta vs tors. theta energy: -117.625 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1196.547964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.547964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.180027 (E_RNA) where: Base-Base interactions energy: -811.968 where: short stacking energy: -361.767 Base-Backbone interact. energy: 0.127 local terms energy: -387.339359 where: bonds (distance) C4'-P energy: -70.082 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -83.966 flat angles P-C4'-P energy: -54.189 tors. eta vs tors. theta energy: -110.238 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1167.414716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.414716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.779712 (E_RNA) where: Base-Base interactions energy: -816.210 where: short stacking energy: -359.337 Base-Backbone interact. energy: 0.216 local terms energy: -353.785305 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -112.425 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1154.757569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.757569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.500724 (E_RNA) where: Base-Base interactions energy: -782.037 where: short stacking energy: -348.851 Base-Backbone interact. energy: -0.958 local terms energy: -375.505286 where: bonds (distance) C4'-P energy: -71.077 bonds (distance) P-C4' energy: -65.024 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -55.279 tors. eta vs tors. theta energy: -106.987 Dist. restrs. and SS energy: 3.743 (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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1084.650120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.650120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.779482 (E_RNA) where: Base-Base interactions energy: -735.322 where: short stacking energy: -325.693 Base-Backbone interact. energy: -0.721 local terms energy: -353.736706 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -73.115 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -96.814 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1080.832328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.832328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.814551 (E_RNA) where: Base-Base interactions energy: -755.596 where: short stacking energy: -328.272 Base-Backbone interact. energy: 0.821 local terms energy: -331.039425 where: bonds (distance) C4'-P energy: -66.015 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -101.011 Dist. restrs. and SS energy: 4.982 (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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -863.562351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.562351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.013850 (E_RNA) where: Base-Base interactions energy: -582.736 where: short stacking energy: -229.462 Base-Backbone interact. energy: -1.732 local terms energy: -296.546355 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -70.374 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: 17.451 (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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -829.730716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.730716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.841467 (E_RNA) where: Base-Base interactions energy: -596.336 where: short stacking energy: -242.877 Base-Backbone interact. energy: -1.854 local terms energy: -247.651399 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 16.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1278.540245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.540245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.771425 (E_RNA) where: Base-Base interactions energy: -874.653 where: short stacking energy: -398.482 Base-Backbone interact. energy: -1.127 local terms energy: -405.991010 where: bonds (distance) C4'-P energy: -68.738 bonds (distance) P-C4' energy: -69.025 flat angles C4'-P-C4' energy: -88.718 flat angles P-C4'-P energy: -62.893 tors. eta vs tors. theta energy: -116.616 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1257.433596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.433596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.455898 (E_RNA) where: Base-Base interactions energy: -858.657 where: short stacking energy: -381.131 Base-Backbone interact. energy: 1.639 local terms energy: -402.437324 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -85.022 flat angles P-C4'-P energy: -60.219 tors. eta vs tors. theta energy: -117.404 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1252.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.405978 (E_RNA) where: Base-Base interactions energy: -853.528 where: short stacking energy: -383.523 Base-Backbone interact. energy: -2.219 local terms energy: -399.658980 where: bonds (distance) C4'-P energy: -64.769 bonds (distance) P-C4' energy: -76.687 flat angles C4'-P-C4' energy: -86.104 flat angles P-C4'-P energy: -59.889 tors. eta vs tors. theta energy: -112.209 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1186.700001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.700001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.348207 (E_RNA) where: Base-Base interactions energy: -817.844 where: short stacking energy: -366.371 Base-Backbone interact. energy: 0.402 local terms energy: -371.905853 where: bonds (distance) C4'-P energy: -65.766 bonds (distance) P-C4' energy: -63.101 flat angles C4'-P-C4' energy: -85.315 flat angles P-C4'-P energy: -52.133 tors. eta vs tors. theta energy: -105.590 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1188.878439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.878439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.874733 (E_RNA) where: Base-Base interactions energy: -814.914 where: short stacking energy: -340.969 Base-Backbone interact. energy: -0.376 local terms energy: -376.583880 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -76.554 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -109.571 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1144.860664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.860664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.509008 (E_RNA) where: Base-Base interactions energy: -782.097 where: short stacking energy: -349.529 Base-Backbone interact. energy: -1.341 local terms energy: -364.071262 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -73.474 flat angles P-C4'-P energy: -55.268 tors. eta vs tors. theta energy: -108.251 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1079.924565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.924565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.664336 (E_RNA) where: Base-Base interactions energy: -743.583 where: short stacking energy: -304.536 Base-Backbone interact. energy: 4.905 local terms energy: -347.986084 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -75.466 flat angles P-C4'-P energy: -53.434 tors. eta vs tors. theta energy: -88.577 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1043.494016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.494016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.977770 (E_RNA) where: Base-Base interactions energy: -713.003 where: short stacking energy: -308.460 Base-Backbone interact. energy: -1.513 local terms energy: -335.462509 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -77.776 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -94.425 Dist. restrs. and SS energy: 6.484 (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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -890.168091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.168091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.975065 (E_RNA) where: Base-Base interactions energy: -593.719 where: short stacking energy: -245.869 Base-Backbone interact. energy: 0.049 local terms energy: -304.304794 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -77.869 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -79.629 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -849.756471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.756471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.785213 (E_RNA) where: Base-Base interactions energy: -577.914 where: short stacking energy: -237.737 Base-Backbone interact. energy: 5.121 local terms energy: -291.992315 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -67.005 flat angles P-C4'-P energy: -47.135 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 15.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1288.268272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.268272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.629108 (E_RNA) where: Base-Base interactions energy: -877.092 where: short stacking energy: -392.028 Base-Backbone interact. energy: -2.084 local terms energy: -411.453320 where: bonds (distance) C4'-P energy: -75.686 bonds (distance) P-C4' energy: -65.816 flat angles C4'-P-C4' energy: -85.916 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -124.048 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1252.261880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.261880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.455287 (E_RNA) where: Base-Base interactions energy: -845.704 where: short stacking energy: -374.179 Base-Backbone interact. energy: -0.861 local terms energy: -407.890235 where: bonds (distance) C4'-P energy: -68.917 bonds (distance) P-C4' energy: -79.937 flat angles C4'-P-C4' energy: -81.169 flat angles P-C4'-P energy: -60.450 tors. eta vs tors. theta energy: -117.416 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1226.626769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.626769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.544138 (E_RNA) where: Base-Base interactions energy: -833.690 where: short stacking energy: -369.011 Base-Backbone interact. energy: -0.774 local terms energy: -395.080906 where: bonds (distance) C4'-P energy: -67.585 bonds (distance) P-C4' energy: -72.381 flat angles C4'-P-C4' energy: -83.851 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -112.136 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1193.072900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.072900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.350273 (E_RNA) where: Base-Base interactions energy: -805.935 where: short stacking energy: -355.116 Base-Backbone interact. energy: -1.058 local terms energy: -388.357338 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -76.577 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -108.138 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1162.878543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.878543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.785665 (E_RNA) where: Base-Base interactions energy: -799.011 where: short stacking energy: -335.618 Base-Backbone interact. energy: -0.880 local terms energy: -364.893921 where: bonds (distance) C4'-P energy: -66.156 bonds (distance) P-C4' energy: -75.577 flat angles C4'-P-C4' energy: -77.382 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -107.351 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1168.601811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.601811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.971692 (E_RNA) where: Base-Base interactions energy: -815.991 where: short stacking energy: -358.175 Base-Backbone interact. energy: -0.582 local terms energy: -355.398906 where: bonds (distance) C4'-P energy: -60.826 bonds (distance) P-C4' energy: -66.768 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -117.601 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1089.547153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.547153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.135954 (E_RNA) where: Base-Base interactions energy: -758.290 where: short stacking energy: -327.672 Base-Backbone interact. energy: 1.275 local terms energy: -336.121775 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -72.693 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -101.736 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1052.167029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.167029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.151228 (E_RNA) where: Base-Base interactions energy: -730.846 where: short stacking energy: -313.300 Base-Backbone interact. energy: 0.953 local terms energy: -324.258114 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -87.863 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -875.550007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.550007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.471559 (E_RNA) where: Base-Base interactions energy: -600.085 where: short stacking energy: -245.552 Base-Backbone interact. energy: -1.201 local terms energy: -289.184691 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: 14.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -845.048354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.048354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.011414 (E_RNA) where: Base-Base interactions energy: -581.736 where: short stacking energy: -240.768 Base-Backbone interact. energy: 2.170 local terms energy: -273.445916 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 7.963 (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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1291.762307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.762307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.365675 (E_RNA) where: Base-Base interactions energy: -868.004 where: short stacking energy: -388.569 Base-Backbone interact. energy: 1.036 local terms energy: -427.397459 where: bonds (distance) C4'-P energy: -78.737 bonds (distance) P-C4' energy: -75.283 flat angles C4'-P-C4' energy: -91.961 flat angles P-C4'-P energy: -63.957 tors. eta vs tors. theta energy: -117.459 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1264.512111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.512111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.096833 (E_RNA) where: Base-Base interactions energy: -852.211 where: short stacking energy: -374.292 Base-Backbone interact. energy: -0.681 local terms energy: -414.204936 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -77.470 flat angles C4'-P-C4' energy: -90.796 flat angles P-C4'-P energy: -62.503 tors. eta vs tors. theta energy: -111.940 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1217.233350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.233350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.109938 (E_RNA) where: Base-Base interactions energy: -828.482 where: short stacking energy: -359.281 Base-Backbone interact. energy: -0.184 local terms energy: -392.443949 where: bonds (distance) C4'-P energy: -68.383 bonds (distance) P-C4' energy: -77.022 flat angles C4'-P-C4' energy: -79.116 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -110.593 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1194.376577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.376577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.705720 (E_RNA) where: Base-Base interactions energy: -819.522 where: short stacking energy: -370.478 Base-Backbone interact. energy: -0.576 local terms energy: -376.606977 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -62.577 flat angles C4'-P-C4' energy: -83.600 flat angles P-C4'-P energy: -53.102 tors. eta vs tors. theta energy: -114.126 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1174.133645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.133645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.943450 (E_RNA) where: Base-Base interactions energy: -792.938 where: short stacking energy: -346.166 Base-Backbone interact. energy: -0.404 local terms energy: -383.600804 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -58.230 tors. eta vs tors. theta energy: -102.646 Dist. restrs. and SS energy: 2.810 (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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1162.287032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.287032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.297016 (E_RNA) where: Base-Base interactions energy: -782.979 where: short stacking energy: -334.975 Base-Backbone interact. energy: -0.306 local terms energy: -381.011121 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -82.097 flat angles P-C4'-P energy: -55.950 tors. eta vs tors. theta energy: -113.591 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1077.098426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.098426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.968228 (E_RNA) where: Base-Base interactions energy: -746.472 where: short stacking energy: -326.186 Base-Backbone interact. energy: -3.614 local terms energy: -331.882427 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -91.762 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1072.118726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.118726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.883553 (E_RNA) where: Base-Base interactions energy: -728.835 where: short stacking energy: -301.369 Base-Backbone interact. energy: 0.768 local terms energy: -351.816687 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -109.914 Dist. restrs. and SS energy: 7.765 (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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -883.185346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.185346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.121229 (E_RNA) where: Base-Base interactions energy: -612.563 where: short stacking energy: -253.503 Base-Backbone interact. energy: -0.897 local terms energy: -280.660672 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -809.899026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.899026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.831843 (E_RNA) where: Base-Base interactions energy: -566.480 where: short stacking energy: -203.995 Base-Backbone interact. energy: -1.426 local terms energy: -258.926340 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: 16.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1280.299599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.299599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.093646 (E_RNA) where: Base-Base interactions energy: -874.635 where: short stacking energy: -395.375 Base-Backbone interact. energy: 5.356 local terms energy: -413.814665 where: bonds (distance) C4'-P energy: -73.005 bonds (distance) P-C4' energy: -72.755 flat angles C4'-P-C4' energy: -89.841 flat angles P-C4'-P energy: -55.042 tors. eta vs tors. theta energy: -123.170 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1266.588793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.588793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.977049 (E_RNA) where: Base-Base interactions energy: -869.908 where: short stacking energy: -397.210 Base-Backbone interact. energy: -0.225 local terms energy: -398.843607 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -70.345 flat angles C4'-P-C4' energy: -80.156 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -120.108 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1216.187032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.187032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.051342 (E_RNA) where: Base-Base interactions energy: -818.190 where: short stacking energy: -366.367 Base-Backbone interact. energy: 1.431 local terms energy: -402.292289 where: bonds (distance) C4'-P energy: -71.769 bonds (distance) P-C4' energy: -77.663 flat angles C4'-P-C4' energy: -87.747 flat angles P-C4'-P energy: -60.024 tors. eta vs tors. theta energy: -105.089 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1201.313869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.313869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.877916 (E_RNA) where: Base-Base interactions energy: -822.757 where: short stacking energy: -347.582 Base-Backbone interact. energy: -1.852 local terms energy: -379.268666 where: bonds (distance) C4'-P energy: -78.803 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -106.356 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1171.319193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.319193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.462460 (E_RNA) where: Base-Base interactions energy: -802.743 where: short stacking energy: -354.755 Base-Backbone interact. energy: 3.333 local terms energy: -375.052339 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -61.320 tors. eta vs tors. theta energy: -111.501 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1154.375412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.375412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.024658 (E_RNA) where: Base-Base interactions energy: -785.207 where: short stacking energy: -340.118 Base-Backbone interact. energy: 0.078 local terms energy: -371.895294 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -81.765 flat angles P-C4'-P energy: -58.117 tors. eta vs tors. theta energy: -112.496 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1093.017639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.017639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.419026 (E_RNA) where: Base-Base interactions energy: -763.349 where: short stacking energy: -326.044 Base-Backbone interact. energy: -1.627 local terms energy: -333.442644 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -80.303 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -97.244 Dist. restrs. and SS energy: 5.401 (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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1060.284897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.284897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.022268 (E_RNA) where: Base-Base interactions energy: -733.205 where: short stacking energy: -292.818 Base-Backbone interact. energy: 1.388 local terms energy: -332.205395 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -87.415 Dist. restrs. and SS energy: 3.737 (S_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: -933.216795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.216795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.399873 (E_RNA) where: Base-Base interactions energy: -648.499 where: short stacking energy: -283.548 Base-Backbone interact. energy: -2.158 local terms energy: -291.742850 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -70.967 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -836.373847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.373847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.312252 (E_RNA) where: Base-Base interactions energy: -576.408 where: short stacking energy: -244.707 Base-Backbone interact. energy: -0.009 local terms energy: -271.894835 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 11.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1289.643522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.643522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.577322 (E_RNA) where: Base-Base interactions energy: -868.392 where: short stacking energy: -386.497 Base-Backbone interact. energy: -0.530 local terms energy: -422.654520 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -78.583 flat angles C4'-P-C4' energy: -91.373 flat angles P-C4'-P energy: -61.873 tors. eta vs tors. theta energy: -117.623 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1279.794312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.794312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.360873 (E_RNA) where: Base-Base interactions energy: -851.962 where: short stacking energy: -387.168 Base-Backbone interact. energy: -0.996 local terms energy: -429.402432 where: bonds (distance) C4'-P energy: -71.712 bonds (distance) P-C4' energy: -74.180 flat angles C4'-P-C4' energy: -91.911 flat angles P-C4'-P energy: -63.778 tors. eta vs tors. theta energy: -127.821 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1206.567629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.567629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.925314 (E_RNA) where: Base-Base interactions energy: -825.677 where: short stacking energy: -358.825 Base-Backbone interact. energy: 0.410 local terms energy: -383.658943 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -73.423 flat angles C4'-P-C4' energy: -87.716 flat angles P-C4'-P energy: -53.299 tors. eta vs tors. theta energy: -102.212 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1182.130716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.130716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.800268 (E_RNA) where: Base-Base interactions energy: -812.034 where: short stacking energy: -343.177 Base-Backbone interact. energy: -0.983 local terms energy: -371.782815 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -67.233 flat angles C4'-P-C4' energy: -79.435 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -105.272 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1175.373725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.373725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.037843 (E_RNA) where: Base-Base interactions energy: -812.850 where: short stacking energy: -353.161 Base-Backbone interact. energy: -0.760 local terms energy: -364.427327 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -87.507 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -97.742 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1139.514106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.514106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.882237 (E_RNA) where: Base-Base interactions energy: -793.710 where: short stacking energy: -354.914 Base-Backbone interact. energy: 0.369 local terms energy: -347.541552 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -71.427 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -99.009 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1078.013393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.013393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.324979 (E_RNA) where: Base-Base interactions energy: -744.906 where: short stacking energy: -337.909 Base-Backbone interact. energy: -0.691 local terms energy: -335.727757 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -99.596 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1058.795433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.795433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.198325 (E_RNA) where: Base-Base interactions energy: -743.938 where: short stacking energy: -304.390 Base-Backbone interact. energy: 1.246 local terms energy: -321.506207 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -77.195 flat angles P-C4'-P energy: -50.725 tors. eta vs tors. theta energy: -87.970 Dist. restrs. and SS energy: 5.403 (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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -955.502830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.502830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.937257 (E_RNA) where: Base-Base interactions energy: -674.903 where: short stacking energy: -274.309 Base-Backbone interact. energy: -0.251 local terms energy: -290.782702 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -72.207 Dist. restrs. and SS energy: 10.434 (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: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -837.293069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.293069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.278968 (E_RNA) where: Base-Base interactions energy: -563.716 where: short stacking energy: -257.341 Base-Backbone interact. energy: -1.897 local terms energy: -293.666126 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -69.232 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -74.673 Dist. restrs. and SS energy: 21.986 (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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1295.649667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.649667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.519937 (E_RNA) where: Base-Base interactions energy: -873.083 where: short stacking energy: -388.109 Base-Backbone interact. energy: -3.283 local terms energy: -422.153868 where: bonds (distance) C4'-P energy: -70.436 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -85.452 flat angles P-C4'-P energy: -68.571 tors. eta vs tors. theta energy: -122.656 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1252.687252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.687252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.820761 (E_RNA) where: Base-Base interactions energy: -857.374 where: short stacking energy: -380.024 Base-Backbone interact. energy: -1.501 local terms energy: -396.946388 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -84.917 flat angles P-C4'-P energy: -62.956 tors. eta vs tors. theta energy: -112.993 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1243.534128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.534128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.568510 (E_RNA) where: Base-Base interactions energy: -819.581 where: short stacking energy: -367.502 Base-Backbone interact. energy: 0.201 local terms energy: -426.187982 where: bonds (distance) C4'-P energy: -84.238 bonds (distance) P-C4' energy: -80.948 flat angles C4'-P-C4' energy: -85.472 flat angles P-C4'-P energy: -61.936 tors. eta vs tors. theta energy: -113.595 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1188.012441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.012441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.844438 (E_RNA) where: Base-Base interactions energy: -798.702 where: short stacking energy: -347.236 Base-Backbone interact. energy: -0.708 local terms energy: -391.434300 where: bonds (distance) C4'-P energy: -73.605 bonds (distance) P-C4' energy: -77.741 flat angles C4'-P-C4' energy: -82.227 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -107.257 Dist. restrs. and SS energy: 2.832 (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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1178.720345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.720345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.987987 (E_RNA) where: Base-Base interactions energy: -802.682 where: short stacking energy: -347.126 Base-Backbone interact. energy: -0.737 local terms energy: -377.569802 where: bonds (distance) C4'-P energy: -67.756 bonds (distance) P-C4' energy: -73.955 flat angles C4'-P-C4' energy: -77.597 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -104.296 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1140.801104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.801104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.835233 (E_RNA) where: Base-Base interactions energy: -788.547 where: short stacking energy: -351.065 Base-Backbone interact. energy: -0.579 local terms energy: -354.709978 where: bonds (distance) C4'-P energy: -61.200 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -96.463 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1082.965437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.965437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.112163 (E_RNA) where: Base-Base interactions energy: -747.564 where: short stacking energy: -306.060 Base-Backbone interact. energy: 0.209 local terms energy: -341.757017 where: bonds (distance) C4'-P energy: -62.475 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -71.825 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -91.276 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1084.649376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.649376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.088258 (E_RNA) where: Base-Base interactions energy: -740.450 where: short stacking energy: -318.893 Base-Backbone interact. energy: -0.798 local terms energy: -346.840768 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -66.177 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -52.171 tors. eta vs tors. theta energy: -102.574 Dist. restrs. and SS energy: 3.439 (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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -886.643658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.643658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.421652 (E_RNA) where: Base-Base interactions energy: -610.364 where: short stacking energy: -238.148 Base-Backbone interact. energy: -1.537 local terms energy: -289.521034 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -69.568 Dist. restrs. and SS energy: 14.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -904.870780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.870780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.473118 (E_RNA) where: Base-Base interactions energy: -614.955 where: short stacking energy: -252.320 Base-Backbone interact. energy: 0.480 local terms energy: -299.998616 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -68.793 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -76.905 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1292.437621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.437621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.271770 (E_RNA) where: Base-Base interactions energy: -873.393 where: short stacking energy: -413.560 Base-Backbone interact. energy: -0.272 local terms energy: -421.606295 where: bonds (distance) C4'-P energy: -75.708 bonds (distance) P-C4' energy: -68.034 flat angles C4'-P-C4' energy: -81.966 flat angles P-C4'-P energy: -72.175 tors. eta vs tors. theta energy: -123.723 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1262.810297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.810297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.741267 (E_RNA) where: Base-Base interactions energy: -864.920 where: short stacking energy: -389.105 Base-Backbone interact. energy: -1.079 local terms energy: -399.742072 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -78.465 flat angles P-C4'-P energy: -61.027 tors. eta vs tors. theta energy: -118.228 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1210.547905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.547905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.541517 (E_RNA) where: Base-Base interactions energy: -822.700 where: short stacking energy: -361.542 Base-Backbone interact. energy: -0.905 local terms energy: -388.935884 where: bonds (distance) C4'-P energy: -65.247 bonds (distance) P-C4' energy: -76.437 flat angles C4'-P-C4' energy: -89.157 flat angles P-C4'-P energy: -51.528 tors. eta vs tors. theta energy: -106.566 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1206.002325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.002325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.381250 (E_RNA) where: Base-Base interactions energy: -808.657 where: short stacking energy: -351.650 Base-Backbone interact. energy: -0.886 local terms energy: -398.838664 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -79.407 flat angles P-C4'-P energy: -58.529 tors. eta vs tors. theta energy: -112.999 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1165.016023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.016023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.088610 (E_RNA) where: Base-Base interactions energy: -793.848 where: short stacking energy: -351.505 Base-Backbone interact. energy: -1.047 local terms energy: -372.194458 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -78.818 flat angles P-C4'-P energy: -49.088 tors. eta vs tors. theta energy: -105.983 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1142.016569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.016569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.058456 (E_RNA) where: Base-Base interactions energy: -775.524 where: short stacking energy: -339.382 Base-Backbone interact. energy: -0.980 local terms energy: -368.554468 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -70.069 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -56.981 tors. eta vs tors. theta energy: -99.881 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1032.828890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.828890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.419672 (E_RNA) where: Base-Base interactions energy: -722.520 where: short stacking energy: -322.509 Base-Backbone interact. energy: 0.489 local terms energy: -317.388309 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -70.008 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -81.633 Dist. restrs. and SS energy: 6.591 (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: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1070.763157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.763157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.633607 (E_RNA) where: Base-Base interactions energy: -720.976 where: short stacking energy: -309.056 Base-Backbone interact. energy: -0.697 local terms energy: -351.961139 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -73.713 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -60.888 tors. eta vs tors. theta energy: -96.965 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -889.381680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.381680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.184244 (E_RNA) where: Base-Base interactions energy: -595.666 where: short stacking energy: -256.570 Base-Backbone interact. energy: -1.385 local terms energy: -306.133462 where: bonds (distance) C4'-P energy: -72.655 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 13.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -878.975003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.975003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.026659 (E_RNA) where: Base-Base interactions energy: -605.873 where: short stacking energy: -246.244 Base-Backbone interact. energy: 0.762 local terms energy: -281.915617 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1279.166158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.166158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.086492 (E_RNA) where: Base-Base interactions energy: -862.873 where: short stacking energy: -383.906 Base-Backbone interact. energy: 0.667 local terms energy: -418.880817 where: bonds (distance) C4'-P energy: -68.011 bonds (distance) P-C4' energy: -76.874 flat angles C4'-P-C4' energy: -90.106 flat angles P-C4'-P energy: -61.003 tors. eta vs tors. theta energy: -122.887 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1263.138481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.138481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.360740 (E_RNA) where: Base-Base interactions energy: -868.722 where: short stacking energy: -393.330 Base-Backbone interact. energy: -0.894 local terms energy: -395.744528 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -80.223 flat angles C4'-P-C4' energy: -81.830 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -116.984 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1226.861172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.861172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.422721 (E_RNA) where: Base-Base interactions energy: -838.423 where: short stacking energy: -377.525 Base-Backbone interact. energy: -0.719 local terms energy: -390.281069 where: bonds (distance) C4'-P energy: -69.561 bonds (distance) P-C4' energy: -71.387 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -54.884 tors. eta vs tors. theta energy: -112.337 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1220.671410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.671410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.787844 (E_RNA) where: Base-Base interactions energy: -837.547 where: short stacking energy: -370.215 Base-Backbone interact. energy: -0.224 local terms energy: -385.016392 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -73.535 flat angles C4'-P-C4' energy: -82.057 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -106.858 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1178.147570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.147570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.573153 (E_RNA) where: Base-Base interactions energy: -808.768 where: short stacking energy: -361.773 Base-Backbone interact. energy: -0.335 local terms energy: -373.470145 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -72.057 flat angles C4'-P-C4' energy: -82.183 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -116.378 Dist. restrs. and SS energy: 4.426 (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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1144.171571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.171571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.665899 (E_RNA) where: Base-Base interactions energy: -774.854 where: short stacking energy: -333.364 Base-Backbone interact. energy: -2.227 local terms energy: -370.584341 where: bonds (distance) C4'-P energy: -72.768 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -81.636 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -100.612 Dist. restrs. and SS energy: 3.494 (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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1074.870923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.870923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.647042 (E_RNA) where: Base-Base interactions energy: -742.113 where: short stacking energy: -340.642 Base-Backbone interact. energy: -1.036 local terms energy: -337.498601 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -64.825 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -96.347 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1008.599301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.599301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.587767 (E_RNA) where: Base-Base interactions energy: -680.171 where: short stacking energy: -295.869 Base-Backbone interact. energy: -0.829 local terms energy: -331.588341 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -81.146 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -81.826 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -968.917847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.917847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.233542 (E_RNA) where: Base-Base interactions energy: -661.520 where: short stacking energy: -268.734 Base-Backbone interact. energy: -2.499 local terms energy: -311.214113 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -67.535 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -885.282113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.282113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.372114 (E_RNA) where: Base-Base interactions energy: -605.303 where: short stacking energy: -262.887 Base-Backbone interact. energy: 1.422 local terms energy: -294.490399 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -71.066 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 13.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1280.203269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.203269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.531034 (E_RNA) where: Base-Base interactions energy: -866.942 where: short stacking energy: -390.370 Base-Backbone interact. energy: 0.250 local terms energy: -415.839465 where: bonds (distance) C4'-P energy: -73.244 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -87.228 flat angles P-C4'-P energy: -66.723 tors. eta vs tors. theta energy: -121.436 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1249.982922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.982922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.235202 (E_RNA) where: Base-Base interactions energy: -850.404 where: short stacking energy: -383.891 Base-Backbone interact. energy: 4.266 local terms energy: -406.096975 where: bonds (distance) C4'-P energy: -69.699 bonds (distance) P-C4' energy: -69.368 flat angles C4'-P-C4' energy: -90.439 flat angles P-C4'-P energy: -61.078 tors. eta vs tors. theta energy: -115.513 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1232.063811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.063811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.703029 (E_RNA) where: Base-Base interactions energy: -849.989 where: short stacking energy: -373.067 Base-Backbone interact. energy: -0.196 local terms energy: -384.518465 where: bonds (distance) C4'-P energy: -70.960 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -71.798 flat angles P-C4'-P energy: -62.014 tors. eta vs tors. theta energy: -114.197 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1229.602275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.602275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.984192 (E_RNA) where: Base-Base interactions energy: -837.682 where: short stacking energy: -371.158 Base-Backbone interact. energy: -1.470 local terms energy: -394.832521 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -75.064 flat angles C4'-P-C4' energy: -84.026 flat angles P-C4'-P energy: -59.787 tors. eta vs tors. theta energy: -117.301 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1169.928862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.928862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.427569 (E_RNA) where: Base-Base interactions energy: -793.350 where: short stacking energy: -332.709 Base-Backbone interact. energy: 1.181 local terms energy: -381.258041 where: bonds (distance) C4'-P energy: -72.816 bonds (distance) P-C4' energy: -69.894 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -55.133 tors. eta vs tors. theta energy: -108.003 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1134.617761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.617761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.561019 (E_RNA) where: Base-Base interactions energy: -784.198 where: short stacking energy: -337.850 Base-Backbone interact. energy: -0.561 local terms energy: -351.802105 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -72.640 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -103.493 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1077.664056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.664056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.936384 (E_RNA) where: Base-Base interactions energy: -742.265 where: short stacking energy: -345.903 Base-Backbone interact. energy: -1.677 local terms energy: -338.994652 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -79.695 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -111.570 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1027.717060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.717060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.598609 (E_RNA) where: Base-Base interactions energy: -692.304 where: short stacking energy: -284.564 Base-Backbone interact. energy: 0.181 local terms energy: -338.474802 where: bonds (distance) C4'-P energy: -71.713 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -70.314 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -89.899 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -946.665251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.665251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.550392 (E_RNA) where: Base-Base interactions energy: -640.885 where: short stacking energy: -260.725 Base-Backbone interact. energy: -1.898 local terms energy: -308.767364 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -75.721 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -886.412582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.412582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.355619 (E_RNA) where: Base-Base interactions energy: -608.596 where: short stacking energy: -259.315 Base-Backbone interact. energy: -0.712 local terms energy: -289.047753 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -70.168 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 11.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1299.302440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.302440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.117730 (E_RNA) where: Base-Base interactions energy: -883.486 where: short stacking energy: -389.544 Base-Backbone interact. energy: 0.250 local terms energy: -418.881861 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -83.145 flat angles C4'-P-C4' energy: -85.005 flat angles P-C4'-P energy: -59.322 tors. eta vs tors. theta energy: -119.012 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1267.585485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.585485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.960616 (E_RNA) where: Base-Base interactions energy: -868.863 where: short stacking energy: -385.600 Base-Backbone interact. energy: -1.914 local terms energy: -400.184202 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -89.585 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -112.978 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1220.570598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.570598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.657933 (E_RNA) where: Base-Base interactions energy: -847.751 where: short stacking energy: -372.805 Base-Backbone interact. energy: -0.620 local terms energy: -374.287263 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -84.678 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -110.606 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1200.724009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.724009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.313202 (E_RNA) where: Base-Base interactions energy: -813.879 where: short stacking energy: -366.893 Base-Backbone interact. energy: -0.178 local terms energy: -388.256480 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -89.270 flat angles P-C4'-P energy: -53.557 tors. eta vs tors. theta energy: -115.287 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1194.554116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.554116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.954394 (E_RNA) where: Base-Base interactions energy: -822.602 where: short stacking energy: -354.733 Base-Backbone interact. energy: -0.981 local terms energy: -373.371031 where: bonds (distance) C4'-P energy: -59.031 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -90.311 flat angles P-C4'-P energy: -52.818 tors. eta vs tors. theta energy: -112.241 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1117.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.216043 (E_RNA) where: Base-Base interactions energy: -773.575 where: short stacking energy: -325.659 Base-Backbone interact. energy: -0.913 local terms energy: -346.728271 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -73.535 flat angles P-C4'-P energy: -51.493 tors. eta vs tors. theta energy: -103.189 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1082.784545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.784545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.715894 (E_RNA) where: Base-Base interactions energy: -752.890 where: short stacking energy: -336.484 Base-Backbone interact. energy: 0.139 local terms energy: -332.965250 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -72.251 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -102.915 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1009.405598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.405598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.998742 (E_RNA) where: Base-Base interactions energy: -692.277 where: short stacking energy: -295.282 Base-Backbone interact. energy: -0.224 local terms energy: -321.497424 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -79.028 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -87.202 Dist. restrs. and SS energy: 4.593 (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: 358 Temperature: 1.300000 Total energy: -970.492582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.492582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.271055 (E_RNA) where: Base-Base interactions energy: -675.608 where: short stacking energy: -263.025 Base-Backbone interact. energy: -1.214 local terms energy: -307.449504 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -69.180 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -76.382 Dist. restrs. and SS energy: 13.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -883.925868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.925868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.573763 (E_RNA) where: Base-Base interactions energy: -624.257 where: short stacking energy: -271.061 Base-Backbone interact. energy: -0.547 local terms energy: -265.769983 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -69.180 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1281.046024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.046024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.574533 (E_RNA) where: Base-Base interactions energy: -866.193 where: short stacking energy: -393.112 Base-Backbone interact. energy: 0.740 local terms energy: -418.120860 where: bonds (distance) C4'-P energy: -78.307 bonds (distance) P-C4' energy: -74.736 flat angles C4'-P-C4' energy: -84.847 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -122.465 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1269.288435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.288435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.705312 (E_RNA) where: Base-Base interactions energy: -869.871 where: short stacking energy: -380.357 Base-Backbone interact. energy: -1.254 local terms energy: -400.579893 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -75.022 flat angles C4'-P-C4' energy: -84.962 flat angles P-C4'-P energy: -55.921 tors. eta vs tors. theta energy: -122.027 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1217.795240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.795240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.772325 (E_RNA) where: Base-Base interactions energy: -817.265 where: short stacking energy: -368.097 Base-Backbone interact. energy: -1.559 local terms energy: -401.948399 where: bonds (distance) C4'-P energy: -72.838 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -90.438 flat angles P-C4'-P energy: -54.791 tors. eta vs tors. theta energy: -117.564 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1217.437763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.437763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.928703 (E_RNA) where: Base-Base interactions energy: -830.082 where: short stacking energy: -362.312 Base-Backbone interact. energy: -0.694 local terms energy: -390.151922 where: bonds (distance) C4'-P energy: -74.824 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -81.694 flat angles P-C4'-P energy: -52.763 tors. eta vs tors. theta energy: -115.136 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1186.869695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.869695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.511020 (E_RNA) where: Base-Base interactions energy: -807.554 where: short stacking energy: -366.816 Base-Backbone interact. energy: -1.034 local terms energy: -380.922843 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -82.945 flat angles P-C4'-P energy: -60.997 tors. eta vs tors. theta energy: -118.529 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1141.305317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.305317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.363535 (E_RNA) where: Base-Base interactions energy: -776.397 where: short stacking energy: -343.521 Base-Backbone interact. energy: -0.483 local terms energy: -371.482768 where: bonds (distance) C4'-P energy: -69.128 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -59.393 tors. eta vs tors. theta energy: -103.684 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1086.067061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.067061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.768219 (E_RNA) where: Base-Base interactions energy: -755.980 where: short stacking energy: -324.986 Base-Backbone interact. energy: -0.058 local terms energy: -333.730949 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -72.329 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -94.691 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1011.822576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.822576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.765636 (E_RNA) where: Base-Base interactions energy: -702.886 where: short stacking energy: -287.107 Base-Backbone interact. energy: 1.617 local terms energy: -314.496105 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -70.419 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -937.382057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.382057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.090855 (E_RNA) where: Base-Base interactions energy: -663.741 where: short stacking energy: -274.759 Base-Backbone interact. energy: -1.855 local terms energy: -282.494568 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -81.011 Dist. restrs. and SS energy: 10.709 (S_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: 359 Temperature: 1.350000 Total energy: -859.886771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.886771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.843916 (E_RNA) where: Base-Base interactions energy: -567.468 where: short stacking energy: -235.804 Base-Backbone interact. energy: -1.287 local terms energy: -306.089150 where: bonds (distance) C4'-P energy: -66.023 bonds (distance) P-C4' energy: -72.988 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -51.029 tors. eta vs tors. theta energy: -64.933 Dist. restrs. and SS energy: 14.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1294.253593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.253593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.310681 (E_RNA) where: Base-Base interactions energy: -889.759 where: short stacking energy: -405.702 Base-Backbone interact. energy: -0.299 local terms energy: -406.252287 where: bonds (distance) C4'-P energy: -74.635 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -80.673 flat angles P-C4'-P energy: -60.811 tors. eta vs tors. theta energy: -118.116 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1253.380338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.380338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.283427 (E_RNA) where: Base-Base interactions energy: -834.288 where: short stacking energy: -383.682 Base-Backbone interact. energy: -0.398 local terms energy: -420.597708 where: bonds (distance) C4'-P energy: -69.578 bonds (distance) P-C4' energy: -81.506 flat angles C4'-P-C4' energy: -90.404 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -118.138 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1257.427355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.427355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.969443 (E_RNA) where: Base-Base interactions energy: -840.179 where: short stacking energy: -369.109 Base-Backbone interact. energy: -0.633 local terms energy: -419.157845 where: bonds (distance) C4'-P energy: -73.665 bonds (distance) P-C4' energy: -76.646 flat angles C4'-P-C4' energy: -87.406 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -123.998 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1214.520874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.520874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.372187 (E_RNA) where: Base-Base interactions energy: -827.525 where: short stacking energy: -366.966 Base-Backbone interact. energy: -0.679 local terms energy: -389.167949 where: bonds (distance) C4'-P energy: -69.488 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -84.195 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -110.610 Dist. restrs. and SS energy: 2.851 (S_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: 360 Temperature: 1.100000 Total energy: -1161.910211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.910211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.983821 (E_RNA) where: Base-Base interactions energy: -780.961 where: short stacking energy: -362.272 Base-Backbone interact. energy: -0.884 local terms energy: -383.138541 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -84.705 flat angles P-C4'-P energy: -59.906 tors. eta vs tors. theta energy: -115.552 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1151.793602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.793602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.531786 (E_RNA) where: Base-Base interactions energy: -789.436 where: short stacking energy: -350.318 Base-Backbone interact. energy: -1.297 local terms energy: -362.798208 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -75.385 flat angles P-C4'-P energy: -55.494 tors. eta vs tors. theta energy: -104.541 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1107.362308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.362308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.982473 (E_RNA) where: Base-Base interactions energy: -755.541 where: short stacking energy: -323.433 Base-Backbone interact. energy: -0.565 local terms energy: -355.875787 where: bonds (distance) C4'-P energy: -68.488 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -71.098 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -101.733 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1044.727738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.727738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.987688 (E_RNA) where: Base-Base interactions energy: -696.160 where: short stacking energy: -291.492 Base-Backbone interact. energy: -0.571 local terms energy: -351.257164 where: bonds (distance) C4'-P energy: -76.168 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -922.847183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.847183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.352126 (E_RNA) where: Base-Base interactions energy: -625.907 where: short stacking energy: -252.274 Base-Backbone interact. energy: -2.813 local terms energy: -303.632102 where: bonds (distance) C4'-P energy: -62.431 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -78.704 Dist. restrs. and SS energy: 9.505 (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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -842.952051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.952051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.066562 (E_RNA) where: Base-Base interactions energy: -588.736 where: short stacking energy: -230.877 Base-Backbone interact. energy: -0.579 local terms energy: -274.751499 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 21.115 (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: 361 Temperature: 0.900000 Total energy: -1313.677704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.677704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.100943 (E_RNA) where: Base-Base interactions energy: -901.715 where: short stacking energy: -418.104 Base-Backbone interact. energy: -0.664 local terms energy: -413.722222 where: bonds (distance) C4'-P energy: -79.698 bonds (distance) P-C4' energy: -71.136 flat angles C4'-P-C4' energy: -85.797 flat angles P-C4'-P energy: -54.631 tors. eta vs tors. theta energy: -122.460 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1256.408495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.408495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.223702 (E_RNA) where: Base-Base interactions energy: -842.834 where: short stacking energy: -376.354 Base-Backbone interact. energy: -0.545 local terms energy: -414.844659 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -78.360 flat angles C4'-P-C4' energy: -86.848 flat angles P-C4'-P energy: -60.924 tors. eta vs tors. theta energy: -111.344 Dist. restrs. and SS energy: 1.815 (S_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: 361 Temperature: 1.000000 Total energy: -1237.140282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.140282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.774518 (E_RNA) where: Base-Base interactions energy: -846.613 where: short stacking energy: -379.005 Base-Backbone interact. energy: -0.351 local terms energy: -392.810200 where: bonds (distance) C4'-P energy: -66.476 bonds (distance) P-C4' energy: -70.622 flat angles C4'-P-C4' energy: -76.953 flat angles P-C4'-P energy: -57.885 tors. eta vs tors. theta energy: -120.873 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1182.445559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.445559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.676631 (E_RNA) where: Base-Base interactions energy: -810.109 where: short stacking energy: -355.569 Base-Backbone interact. energy: -2.194 local terms energy: -372.374258 where: bonds (distance) C4'-P energy: -66.567 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -52.973 tors. eta vs tors. theta energy: -110.706 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1188.356931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.356931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.526394 (E_RNA) where: Base-Base interactions energy: -807.008 where: short stacking energy: -353.838 Base-Backbone interact. energy: 1.108 local terms energy: -384.626430 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -80.166 flat angles P-C4'-P energy: -55.543 tors. eta vs tors. theta energy: -117.179 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1138.777721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.777721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.118013 (E_RNA) where: Base-Base interactions energy: -794.435 where: short stacking energy: -331.278 Base-Backbone interact. energy: -0.687 local terms energy: -345.996116 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -79.227 flat angles P-C4'-P energy: -52.885 tors. eta vs tors. theta energy: -97.361 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1133.160343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.160343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.320872 (E_RNA) where: Base-Base interactions energy: -787.771 where: short stacking energy: -340.585 Base-Backbone interact. energy: -0.993 local terms energy: -346.557206 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -61.421 tors. eta vs tors. theta energy: -101.509 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1061.879106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.879106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.265627 (E_RNA) where: Base-Base interactions energy: -743.472 where: short stacking energy: -325.379 Base-Backbone interact. energy: -1.498 local terms energy: -322.295240 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -92.269 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -949.458223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.458223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.854969 (E_RNA) where: Base-Base interactions energy: -652.957 where: short stacking energy: -277.011 Base-Backbone interact. energy: 1.441 local terms energy: -309.339146 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -52.453 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: 11.397 (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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -855.872401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.872401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.684641 (E_RNA) where: Base-Base interactions energy: -573.712 where: short stacking energy: -249.608 Base-Backbone interact. energy: 3.401 local terms energy: -303.373901 where: bonds (distance) C4'-P energy: -59.365 bonds (distance) P-C4' energy: -67.094 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: 17.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1290.348497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.348497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.322507 (E_RNA) where: Base-Base interactions energy: -868.224 where: short stacking energy: -397.572 Base-Backbone interact. energy: -0.880 local terms energy: -424.219131 where: bonds (distance) C4'-P energy: -82.296 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -85.813 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -121.831 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1255.768597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.768597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.399715 (E_RNA) where: Base-Base interactions energy: -862.463 where: short stacking energy: -387.262 Base-Backbone interact. energy: -1.466 local terms energy: -394.470224 where: bonds (distance) C4'-P energy: -70.290 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -83.554 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -118.664 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1231.633109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.633109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.248189 (E_RNA) where: Base-Base interactions energy: -840.285 where: short stacking energy: -376.649 Base-Backbone interact. energy: -0.492 local terms energy: -393.471021 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -78.750 flat angles C4'-P-C4' energy: -76.734 flat angles P-C4'-P energy: -61.843 tors. eta vs tors. theta energy: -113.852 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1209.690376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.690376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.794461 (E_RNA) where: Base-Base interactions energy: -829.141 where: short stacking energy: -354.277 Base-Backbone interact. energy: -2.988 local terms energy: -379.665479 where: bonds (distance) C4'-P energy: -72.981 bonds (distance) P-C4' energy: -66.961 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -107.771 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1202.380426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.380426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.761564 (E_RNA) where: Base-Base interactions energy: -808.878 where: short stacking energy: -355.276 Base-Backbone interact. energy: -0.449 local terms energy: -396.435196 where: bonds (distance) C4'-P energy: -75.646 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -84.200 flat angles P-C4'-P energy: -52.398 tors. eta vs tors. theta energy: -109.248 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1147.051021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.051021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.618382 (E_RNA) where: Base-Base interactions energy: -774.060 where: short stacking energy: -347.253 Base-Backbone interact. energy: -1.495 local terms energy: -374.063483 where: bonds (distance) C4'-P energy: -74.021 bonds (distance) P-C4' energy: -70.070 flat angles C4'-P-C4' energy: -78.501 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -102.706 Dist. restrs. and SS energy: 2.567 (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: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1134.931435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.931435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.623221 (E_RNA) where: Base-Base interactions energy: -782.566 where: short stacking energy: -338.758 Base-Backbone interact. energy: -0.135 local terms energy: -354.921701 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -77.259 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -103.585 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1034.085749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.085749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.697774 (E_RNA) where: Base-Base interactions energy: -722.533 where: short stacking energy: -316.543 Base-Backbone interact. energy: 0.083 local terms energy: -316.247772 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -93.576 Dist. restrs. and SS energy: 4.612 (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: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -939.692832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.692832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.651452 (E_RNA) where: Base-Base interactions energy: -656.540 where: short stacking energy: -276.112 Base-Backbone interact. energy: -0.519 local terms energy: -289.592403 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -64.589 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -79.645 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -883.064995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.064995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.162545 (E_RNA) where: Base-Base interactions energy: -611.474 where: short stacking energy: -250.615 Base-Backbone interact. energy: -1.383 local terms energy: -281.305886 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 11.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1286.117697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.117697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.813163 (E_RNA) where: Base-Base interactions energy: -854.656 where: short stacking energy: -387.505 Base-Backbone interact. energy: -0.823 local terms energy: -432.333897 where: bonds (distance) C4'-P energy: -72.305 bonds (distance) P-C4' energy: -76.769 flat angles C4'-P-C4' energy: -90.289 flat angles P-C4'-P energy: -63.987 tors. eta vs tors. theta energy: -128.984 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1274.136498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.136498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.627426 (E_RNA) where: Base-Base interactions energy: -870.029 where: short stacking energy: -390.067 Base-Backbone interact. energy: -0.676 local terms energy: -404.922196 where: bonds (distance) C4'-P energy: -66.834 bonds (distance) P-C4' energy: -77.202 flat angles C4'-P-C4' energy: -83.651 flat angles P-C4'-P energy: -63.956 tors. eta vs tors. theta energy: -113.278 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1228.034635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.034635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.781077 (E_RNA) where: Base-Base interactions energy: -841.144 where: short stacking energy: -377.982 Base-Backbone interact. energy: -0.360 local terms energy: -389.276303 where: bonds (distance) C4'-P energy: -71.079 bonds (distance) P-C4' energy: -71.131 flat angles C4'-P-C4' energy: -87.790 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -112.167 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1198.563155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.563155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.586951 (E_RNA) where: Base-Base interactions energy: -809.723 where: short stacking energy: -373.238 Base-Backbone interact. energy: -1.060 local terms energy: -390.803414 where: bonds (distance) C4'-P energy: -76.311 bonds (distance) P-C4' energy: -71.347 flat angles C4'-P-C4' energy: -79.564 flat angles P-C4'-P energy: -50.906 tors. eta vs tors. theta energy: -112.676 Dist. restrs. and SS energy: 3.024 (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: 363 Temperature: 1.100000 Total energy: -1191.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.923940 (E_RNA) where: Base-Base interactions energy: -802.304 where: short stacking energy: -357.129 Base-Backbone interact. energy: -0.561 local terms energy: -393.059234 where: bonds (distance) C4'-P energy: -71.800 bonds (distance) P-C4' energy: -80.201 flat angles C4'-P-C4' energy: -84.549 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -100.869 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1145.777787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.777787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.711257 (E_RNA) where: Base-Base interactions energy: -783.418 where: short stacking energy: -352.324 Base-Backbone interact. energy: -0.994 local terms energy: -363.299356 where: bonds (distance) C4'-P energy: -63.332 bonds (distance) P-C4' energy: -72.407 flat angles C4'-P-C4' energy: -77.071 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -103.122 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1111.632141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.632141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.258146 (E_RNA) where: Base-Base interactions energy: -778.406 where: short stacking energy: -342.771 Base-Backbone interact. energy: -0.643 local terms energy: -335.208979 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -83.917 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1036.499577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.499577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.949046 (E_RNA) where: Base-Base interactions energy: -716.722 where: short stacking energy: -302.885 Base-Backbone interact. energy: 1.611 local terms energy: -323.837452 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -72.622 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -89.552 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -967.565864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.565864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.723211 (E_RNA) where: Base-Base interactions energy: -660.019 where: short stacking energy: -256.048 Base-Backbone interact. energy: 0.411 local terms energy: -316.115374 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -69.226 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -855.925168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.925168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.504047 (E_RNA) where: Base-Base interactions energy: -563.312 where: short stacking energy: -234.377 Base-Backbone interact. energy: -0.806 local terms energy: -311.385290 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: 19.579 (S_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: 364 Temperature: 0.900000 Total energy: -1283.331895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.331895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.098177 (E_RNA) where: Base-Base interactions energy: -878.604 where: short stacking energy: -407.535 Base-Backbone interact. energy: -0.115 local terms energy: -406.378464 where: bonds (distance) C4'-P energy: -78.493 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -79.781 flat angles P-C4'-P energy: -55.031 tors. eta vs tors. theta energy: -125.575 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1268.614334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.614334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.742776 (E_RNA) where: Base-Base interactions energy: -866.188 where: short stacking energy: -392.775 Base-Backbone interact. energy: -0.244 local terms energy: -404.310598 where: bonds (distance) C4'-P energy: -62.524 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -90.627 flat angles P-C4'-P energy: -60.864 tors. eta vs tors. theta energy: -114.384 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1231.034813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.034813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.489332 (E_RNA) where: Base-Base interactions energy: -841.189 where: short stacking energy: -387.807 Base-Backbone interact. energy: -1.310 local terms energy: -389.990072 where: bonds (distance) C4'-P energy: -67.487 bonds (distance) P-C4' energy: -65.455 flat angles C4'-P-C4' energy: -87.190 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -112.363 Dist. restrs. and SS energy: 1.455 (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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1213.812133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.812133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.233436 (E_RNA) where: Base-Base interactions energy: -835.197 where: short stacking energy: -351.136 Base-Backbone interact. energy: -1.156 local terms energy: -378.880925 where: bonds (distance) C4'-P energy: -72.424 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -83.026 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -106.282 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1191.358217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.358217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.674277 (E_RNA) where: Base-Base interactions energy: -784.720 where: short stacking energy: -349.985 Base-Backbone interact. energy: -1.318 local terms energy: -407.636000 where: bonds (distance) C4'-P energy: -80.300 bonds (distance) P-C4' energy: -65.487 flat angles C4'-P-C4' energy: -87.718 flat angles P-C4'-P energy: -59.298 tors. eta vs tors. theta energy: -114.833 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1153.536007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.536007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.434904 (E_RNA) where: Base-Base interactions energy: -780.992 where: short stacking energy: -359.217 Base-Backbone interact. energy: -1.239 local terms energy: -375.203261 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -80.378 flat angles C4'-P-C4' energy: -78.696 flat angles P-C4'-P energy: -52.438 tors. eta vs tors. theta energy: -108.232 Dist. restrs. and SS energy: 3.899 (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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1104.334674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.334674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.613409 (E_RNA) where: Base-Base interactions energy: -764.369 where: short stacking energy: -327.263 Base-Backbone interact. energy: -0.410 local terms energy: -341.834191 where: bonds (distance) C4'-P energy: -59.562 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -98.566 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1030.375444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.375444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.323445 (E_RNA) where: Base-Base interactions energy: -711.344 where: short stacking energy: -305.562 Base-Backbone interact. energy: 1.441 local terms energy: -324.420941 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -89.396 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -931.156609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.156609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.153870 (E_RNA) where: Base-Base interactions energy: -650.909 where: short stacking energy: -268.303 Base-Backbone interact. energy: -0.615 local terms energy: -293.629935 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -72.774 Dist. restrs. and SS energy: 13.997 (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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -864.500371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.500371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.445853 (E_RNA) where: Base-Base interactions energy: -577.158 where: short stacking energy: -250.110 Base-Backbone interact. energy: -2.059 local terms energy: -299.228576 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -62.688 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: 13.945 (S_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: 365 Temperature: 0.900000 Total energy: -1305.556937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.556937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.913529 (E_RNA) where: Base-Base interactions energy: -897.545 where: short stacking energy: -408.122 Base-Backbone interact. energy: -0.215 local terms energy: -410.153925 where: bonds (distance) C4'-P energy: -73.964 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -84.241 flat angles P-C4'-P energy: -62.969 tors. eta vs tors. theta energy: -120.767 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1266.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.117714 (E_RNA) where: Base-Base interactions energy: -861.679 where: short stacking energy: -383.170 Base-Backbone interact. energy: -0.661 local terms energy: -405.777170 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -70.421 flat angles C4'-P-C4' energy: -89.416 flat angles P-C4'-P energy: -61.819 tors. eta vs tors. theta energy: -119.852 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1241.133585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.133585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.253917 (E_RNA) where: Base-Base interactions energy: -843.698 where: short stacking energy: -369.284 Base-Backbone interact. energy: -1.048 local terms energy: -398.507748 where: bonds (distance) C4'-P energy: -67.436 bonds (distance) P-C4' energy: -74.686 flat angles C4'-P-C4' energy: -84.998 flat angles P-C4'-P energy: -60.014 tors. eta vs tors. theta energy: -111.373 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1207.067276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.067276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.791891 (E_RNA) where: Base-Base interactions energy: -823.744 where: short stacking energy: -364.191 Base-Backbone interact. energy: -1.267 local terms energy: -384.781316 where: bonds (distance) C4'-P energy: -67.732 bonds (distance) P-C4' energy: -71.895 flat angles C4'-P-C4' energy: -75.591 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -109.172 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1182.147480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.147480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.990901 (E_RNA) where: Base-Base interactions energy: -807.875 where: short stacking energy: -336.992 Base-Backbone interact. energy: -0.577 local terms energy: -375.539489 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -59.074 tors. eta vs tors. theta energy: -107.595 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1170.099590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.099590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.449190 (E_RNA) where: Base-Base interactions energy: -811.028 where: short stacking energy: -359.918 Base-Backbone interact. energy: -1.571 local terms energy: -358.849752 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -80.342 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -98.955 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1097.327246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.327246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.717276 (E_RNA) where: Base-Base interactions energy: -743.795 where: short stacking energy: -325.351 Base-Backbone interact. energy: -1.314 local terms energy: -353.607945 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -82.008 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -99.796 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1039.293408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.293408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.693204 (E_RNA) where: Base-Base interactions energy: -704.073 where: short stacking energy: -294.230 Base-Backbone interact. energy: -0.372 local terms energy: -345.248609 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -70.535 flat angles C4'-P-C4' energy: -79.341 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -85.765 Dist. restrs. and SS energy: 10.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -955.297391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.297391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.031780 (E_RNA) where: Base-Base interactions energy: -648.851 where: short stacking energy: -288.123 Base-Backbone interact. energy: -1.799 local terms energy: -314.381419 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -65.688 flat angles C4'-P-C4' energy: -71.198 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -888.134342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.134342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.797577 (E_RNA) where: Base-Base interactions energy: -616.204 where: short stacking energy: -272.614 Base-Backbone interact. energy: -2.147 local terms energy: -288.446920 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: 18.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1282.843388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.843388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.866615 (E_RNA) where: Base-Base interactions energy: -874.943 where: short stacking energy: -389.271 Base-Backbone interact. energy: 0.328 local terms energy: -411.251221 where: bonds (distance) C4'-P energy: -80.626 bonds (distance) P-C4' energy: -70.848 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -57.124 tors. eta vs tors. theta energy: -124.677 Dist. restrs. and SS energy: 3.023 (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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1260.802186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.802186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.503201 (E_RNA) where: Base-Base interactions energy: -843.171 where: short stacking energy: -387.524 Base-Backbone interact. energy: -0.674 local terms energy: -419.658310 where: bonds (distance) C4'-P energy: -74.264 bonds (distance) P-C4' energy: -71.824 flat angles C4'-P-C4' energy: -83.773 flat angles P-C4'-P energy: -67.616 tors. eta vs tors. theta energy: -122.180 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1240.971163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.971163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.110807 (E_RNA) where: Base-Base interactions energy: -846.747 where: short stacking energy: -379.562 Base-Backbone interact. energy: -0.327 local terms energy: -397.036343 where: bonds (distance) C4'-P energy: -65.788 bonds (distance) P-C4' energy: -72.065 flat angles C4'-P-C4' energy: -82.808 flat angles P-C4'-P energy: -55.489 tors. eta vs tors. theta energy: -120.886 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1203.586181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.586181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.064951 (E_RNA) where: Base-Base interactions energy: -820.175 where: short stacking energy: -352.145 Base-Backbone interact. energy: -1.307 local terms energy: -384.582329 where: bonds (distance) C4'-P energy: -78.405 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -79.845 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -103.277 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1162.743456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.743456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.859160 (E_RNA) where: Base-Base interactions energy: -796.904 where: short stacking energy: -346.510 Base-Backbone interact. energy: -1.608 local terms energy: -366.347266 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -72.847 flat angles C4'-P-C4' energy: -77.615 flat angles P-C4'-P energy: -53.337 tors. eta vs tors. theta energy: -102.502 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1159.545205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.545205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.529659 (E_RNA) where: Base-Base interactions energy: -810.834 where: short stacking energy: -359.376 Base-Backbone interact. energy: -0.549 local terms energy: -351.146694 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -82.529 flat angles P-C4'-P energy: -54.542 tors. eta vs tors. theta energy: -101.477 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1143.161780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.161780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.699152 (E_RNA) where: Base-Base interactions energy: -780.954 where: short stacking energy: -353.426 Base-Backbone interact. energy: 0.362 local terms energy: -365.107119 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -67.980 flat angles C4'-P-C4' energy: -67.202 flat angles P-C4'-P energy: -59.758 tors. eta vs tors. theta energy: -104.921 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1036.761439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.761439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.175295 (E_RNA) where: Base-Base interactions energy: -689.390 where: short stacking energy: -292.860 Base-Backbone interact. energy: 3.198 local terms energy: -354.983810 where: bonds (distance) C4'-P energy: -56.946 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -77.428 flat angles P-C4'-P energy: -54.699 tors. eta vs tors. theta energy: -91.695 Dist. restrs. and SS energy: 4.414 (S_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: -963.106670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.106670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.564432 (E_RNA) where: Base-Base interactions energy: -674.718 where: short stacking energy: -295.066 Base-Backbone interact. energy: 0.374 local terms energy: -295.219921 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -84.572 Dist. restrs. and SS energy: 6.458 (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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -865.893275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.893275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.771263 (E_RNA) where: Base-Base interactions energy: -617.277 where: short stacking energy: -249.863 Base-Backbone interact. energy: -1.078 local terms energy: -263.416815 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 15.878 (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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1291.546280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.546280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.214103 (E_RNA) where: Base-Base interactions energy: -878.748 where: short stacking energy: -398.463 Base-Backbone interact. energy: -1.607 local terms energy: -414.859320 where: bonds (distance) C4'-P energy: -71.392 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -86.872 flat angles P-C4'-P energy: -65.130 tors. eta vs tors. theta energy: -122.641 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1271.888072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.888072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.027186 (E_RNA) where: Base-Base interactions energy: -866.634 where: short stacking energy: -395.805 Base-Backbone interact. energy: -0.933 local terms energy: -407.460824 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -80.201 flat angles C4'-P-C4' energy: -88.429 flat angles P-C4'-P energy: -57.943 tors. eta vs tors. theta energy: -121.077 Dist. restrs. and SS energy: 3.139 (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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1239.088971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.088971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.098244 (E_RNA) where: Base-Base interactions energy: -839.181 where: short stacking energy: -376.369 Base-Backbone interact. energy: -1.680 local terms energy: -400.236693 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -86.652 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -118.076 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1183.673424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.673424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.812716 (E_RNA) where: Base-Base interactions energy: -820.122 where: short stacking energy: -364.362 Base-Backbone interact. energy: -2.288 local terms energy: -363.402140 where: bonds (distance) C4'-P energy: -61.317 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -83.529 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -101.821 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1177.321718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.321718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.960020 (E_RNA) where: Base-Base interactions energy: -791.993 where: short stacking energy: -349.487 Base-Backbone interact. energy: -0.104 local terms energy: -387.862994 where: bonds (distance) C4'-P energy: -76.535 bonds (distance) P-C4' energy: -78.805 flat angles C4'-P-C4' energy: -73.678 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -102.579 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1165.029041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.029041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.990410 (E_RNA) where: Base-Base interactions energy: -808.505 where: short stacking energy: -352.719 Base-Backbone interact. energy: -0.751 local terms energy: -358.733968 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -62.303 flat angles C4'-P-C4' energy: -74.071 flat angles P-C4'-P energy: -54.274 tors. eta vs tors. theta energy: -105.757 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1107.560464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.560464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.514424 (E_RNA) where: Base-Base interactions energy: -764.271 where: short stacking energy: -325.575 Base-Backbone interact. energy: 3.288 local terms energy: -349.531122 where: bonds (distance) C4'-P energy: -70.632 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -78.747 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -101.725 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1060.432022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.432022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.637249 (E_RNA) where: Base-Base interactions energy: -737.689 where: short stacking energy: -309.594 Base-Backbone interact. energy: 2.101 local terms energy: -332.048431 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -66.172 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -56.679 tors. eta vs tors. theta energy: -88.715 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -966.038481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.038481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.652850 (E_RNA) where: Base-Base interactions energy: -662.462 where: short stacking energy: -266.038 Base-Backbone interact. energy: 0.973 local terms energy: -309.163408 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -71.928 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -75.359 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -902.634129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.634129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.764401 (E_RNA) where: Base-Base interactions energy: -623.536 where: short stacking energy: -255.677 Base-Backbone interact. energy: 3.488 local terms energy: -295.716877 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -66.543 Dist. restrs. and SS energy: 13.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1278.476847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.476847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.813373 (E_RNA) where: Base-Base interactions energy: -855.536 where: short stacking energy: -392.825 Base-Backbone interact. energy: -1.467 local terms energy: -425.810493 where: bonds (distance) C4'-P energy: -66.685 bonds (distance) P-C4' energy: -74.266 flat angles C4'-P-C4' energy: -96.186 flat angles P-C4'-P energy: -64.818 tors. eta vs tors. theta energy: -123.856 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1272.988952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.988952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.577663 (E_RNA) where: Base-Base interactions energy: -835.723 where: short stacking energy: -373.003 Base-Backbone interact. energy: -0.816 local terms energy: -439.038176 where: bonds (distance) C4'-P energy: -83.033 bonds (distance) P-C4' energy: -75.867 flat angles C4'-P-C4' energy: -92.654 flat angles P-C4'-P energy: -66.549 tors. eta vs tors. theta energy: -120.936 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1233.696117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.696117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.923471 (E_RNA) where: Base-Base interactions energy: -831.350 where: short stacking energy: -378.341 Base-Backbone interact. energy: -1.997 local terms energy: -404.576593 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -73.037 flat angles C4'-P-C4' energy: -84.570 flat angles P-C4'-P energy: -57.124 tors. eta vs tors. theta energy: -120.500 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1216.837833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.837833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.692698 (E_RNA) where: Base-Base interactions energy: -827.015 where: short stacking energy: -370.729 Base-Backbone interact. energy: -0.268 local terms energy: -392.409497 where: bonds (distance) C4'-P energy: -73.061 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -76.619 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -116.565 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1183.216694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.396818 (E_RNA) where: Base-Base interactions energy: -802.450 where: short stacking energy: -363.261 Base-Backbone interact. energy: -0.815 local terms energy: -382.132335 where: bonds (distance) C4'-P energy: -65.422 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -78.836 flat angles P-C4'-P energy: -55.680 tors. eta vs tors. theta energy: -114.898 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1154.663005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.663005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.342645 (E_RNA) where: Base-Base interactions energy: -769.561 where: short stacking energy: -338.270 Base-Backbone interact. energy: -0.595 local terms energy: -387.186407 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -78.858 flat angles C4'-P-C4' energy: -70.045 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -112.773 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1103.990005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.990005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.959908 (E_RNA) where: Base-Base interactions energy: -769.729 where: short stacking energy: -342.617 Base-Backbone interact. energy: -2.166 local terms energy: -335.064567 where: bonds (distance) C4'-P energy: -60.399 bonds (distance) P-C4' energy: -67.980 flat angles C4'-P-C4' energy: -73.825 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -99.939 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1067.741527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.741527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.080272 (E_RNA) where: Base-Base interactions energy: -726.862 where: short stacking energy: -313.396 Base-Backbone interact. energy: -0.832 local terms energy: -345.386346 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -69.701 flat angles C4'-P-C4' energy: -74.809 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -98.404 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -975.063251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.063251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.159716 (E_RNA) where: Base-Base interactions energy: -654.376 where: short stacking energy: -272.776 Base-Backbone interact. energy: -0.953 local terms energy: -327.830549 where: bonds (distance) C4'-P energy: -61.937 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -78.743 Dist. restrs. and SS energy: 8.096 (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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -905.407975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.407975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.693041 (E_RNA) where: Base-Base interactions energy: -611.500 where: short stacking energy: -248.528 Base-Backbone interact. energy: -0.810 local terms energy: -302.382501 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -54.117 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1274.633153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.633153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.587441 (E_RNA) where: Base-Base interactions energy: -868.613 where: short stacking energy: -390.556 Base-Backbone interact. energy: 0.648 local terms energy: -409.622514 where: bonds (distance) C4'-P energy: -69.553 bonds (distance) P-C4' energy: -82.413 flat angles C4'-P-C4' energy: -81.671 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -116.360 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1290.370761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.370761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.742926 (E_RNA) where: Base-Base interactions energy: -874.985 where: short stacking energy: -398.045 Base-Backbone interact. energy: -0.772 local terms energy: -417.986070 where: bonds (distance) C4'-P energy: -70.279 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -93.004 flat angles P-C4'-P energy: -69.706 tors. eta vs tors. theta energy: -125.774 Dist. restrs. and SS energy: 3.372 (S_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: 369 Temperature: 1.000000 Total energy: -1222.994769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.994769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.991064 (E_RNA) where: Base-Base interactions energy: -828.484 where: short stacking energy: -372.402 Base-Backbone interact. energy: -0.458 local terms energy: -397.049310 where: bonds (distance) C4'-P energy: -75.339 bonds (distance) P-C4' energy: -71.429 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -117.419 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1221.839648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.839648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.221629 (E_RNA) where: Base-Base interactions energy: -825.516 where: short stacking energy: -358.540 Base-Backbone interact. energy: -0.785 local terms energy: -397.920229 where: bonds (distance) C4'-P energy: -74.503 bonds (distance) P-C4' energy: -73.990 flat angles C4'-P-C4' energy: -84.038 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -108.589 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1184.787510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.787510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.180354 (E_RNA) where: Base-Base interactions energy: -792.316 where: short stacking energy: -366.833 Base-Backbone interact. energy: 0.389 local terms energy: -395.253175 where: bonds (distance) C4'-P energy: -74.833 bonds (distance) P-C4' energy: -73.324 flat angles C4'-P-C4' energy: -82.914 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -108.805 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1141.099116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.099116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.869346 (E_RNA) where: Base-Base interactions energy: -797.536 where: short stacking energy: -349.424 Base-Backbone interact. energy: -1.138 local terms energy: -344.195519 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -67.152 flat angles C4'-P-C4' energy: -77.349 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -108.131 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1095.610416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.610416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.507798 (E_RNA) where: Base-Base interactions energy: -778.280 where: short stacking energy: -337.990 Base-Backbone interact. energy: 0.857 local terms energy: -321.084259 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -73.431 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -101.294 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1065.529999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.529999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.294575 (E_RNA) where: Base-Base interactions energy: -728.366 where: short stacking energy: -318.439 Base-Backbone interact. energy: 2.927 local terms energy: -343.855640 where: bonds (distance) C4'-P energy: -68.461 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -73.254 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -87.146 Dist. restrs. and SS energy: 3.765 (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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -930.169206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.169206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.027470 (E_RNA) where: Base-Base interactions energy: -637.753 where: short stacking energy: -288.794 Base-Backbone interact. energy: 0.363 local terms energy: -298.637323 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -70.236 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -83.538 Dist. restrs. and SS energy: 5.858 (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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -908.178375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.178375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.760253 (E_RNA) where: Base-Base interactions energy: -642.917 where: short stacking energy: -282.264 Base-Backbone interact. energy: 1.912 local terms energy: -276.754679 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -85.289 Dist. restrs. and SS energy: 9.582 (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: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1285.510565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.510565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.353705 (E_RNA) where: Base-Base interactions energy: -875.899 where: short stacking energy: -391.719 Base-Backbone interact. energy: 0.748 local terms energy: -414.202281 where: bonds (distance) C4'-P energy: -73.903 bonds (distance) P-C4' energy: -81.753 flat angles C4'-P-C4' energy: -85.729 flat angles P-C4'-P energy: -62.090 tors. eta vs tors. theta energy: -110.727 Dist. restrs. and SS energy: 3.843 (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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1268.189611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.189611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.117940 (E_RNA) where: Base-Base interactions energy: -859.914 where: short stacking energy: -375.718 Base-Backbone interact. energy: -0.524 local terms energy: -410.680321 where: bonds (distance) C4'-P energy: -74.123 bonds (distance) P-C4' energy: -71.553 flat angles C4'-P-C4' energy: -85.592 flat angles P-C4'-P energy: -60.288 tors. eta vs tors. theta energy: -119.124 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1249.109232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.109232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.173122 (E_RNA) where: Base-Base interactions energy: -845.629 where: short stacking energy: -371.766 Base-Backbone interact. energy: -1.614 local terms energy: -404.929871 where: bonds (distance) C4'-P energy: -67.475 bonds (distance) P-C4' energy: -78.789 flat angles C4'-P-C4' energy: -87.362 flat angles P-C4'-P energy: -58.485 tors. eta vs tors. theta energy: -112.817 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1204.127437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.127437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.621549 (E_RNA) where: Base-Base interactions energy: -815.181 where: short stacking energy: -359.703 Base-Backbone interact. energy: -0.430 local terms energy: -392.011099 where: bonds (distance) C4'-P energy: -77.367 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -83.980 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -113.874 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1174.645170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.645170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.329914 (E_RNA) where: Base-Base interactions energy: -794.479 where: short stacking energy: -354.928 Base-Backbone interact. energy: 0.117 local terms energy: -381.968469 where: bonds (distance) C4'-P energy: -74.496 bonds (distance) P-C4' energy: -72.468 flat angles C4'-P-C4' energy: -80.126 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -107.886 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1153.702140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.702140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.928622 (E_RNA) where: Base-Base interactions energy: -784.705 where: short stacking energy: -337.303 Base-Backbone interact. energy: -0.734 local terms energy: -371.488828 where: bonds (distance) C4'-P energy: -71.626 bonds (distance) P-C4' energy: -66.626 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -54.564 tors. eta vs tors. theta energy: -103.199 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1118.587860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.587860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.843539 (E_RNA) where: Base-Base interactions energy: -785.398 where: short stacking energy: -349.744 Base-Backbone interact. energy: 1.816 local terms energy: -337.261403 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -70.855 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -100.131 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -998.686639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.686639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.379353 (E_RNA) where: Base-Base interactions energy: -677.672 where: short stacking energy: -287.792 Base-Backbone interact. energy: -0.648 local terms energy: -331.059559 where: bonds (distance) C4'-P energy: -60.574 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -73.677 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -85.464 Dist. restrs. and SS energy: 10.693 (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: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -953.755868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.755868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.547543 (E_RNA) where: Base-Base interactions energy: -665.887 where: short stacking energy: -282.329 Base-Backbone interact. energy: -1.178 local terms energy: -292.482717 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -74.400 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -73.320 Dist. restrs. and SS energy: 5.792 (S_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: 370 Temperature: 1.350000 Total energy: -911.274338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.274338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.496183 (E_RNA) where: Base-Base interactions energy: -644.586 where: short stacking energy: -278.985 Base-Backbone interact. energy: -1.522 local terms energy: -272.388638 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1276.905515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.905515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.170286 (E_RNA) where: Base-Base interactions energy: -860.840 where: short stacking energy: -374.411 Base-Backbone interact. energy: 0.682 local terms energy: -419.011529 where: bonds (distance) C4'-P energy: -71.420 bonds (distance) P-C4' energy: -78.797 flat angles C4'-P-C4' energy: -87.519 flat angles P-C4'-P energy: -64.788 tors. eta vs tors. theta energy: -116.488 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1262.941388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.941388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.747446 (E_RNA) where: Base-Base interactions energy: -863.463 where: short stacking energy: -385.744 Base-Backbone interact. energy: -0.789 local terms energy: -401.495458 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -74.490 flat angles C4'-P-C4' energy: -85.830 flat angles P-C4'-P energy: -60.516 tors. eta vs tors. theta energy: -112.890 Dist. restrs. and SS energy: 2.806 (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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1233.969144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.969144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.549268 (E_RNA) where: Base-Base interactions energy: -847.556 where: short stacking energy: -388.110 Base-Backbone interact. energy: -0.287 local terms energy: -389.705885 where: bonds (distance) C4'-P energy: -68.473 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -118.685 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1209.082579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.082579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.680366 (E_RNA) where: Base-Base interactions energy: -828.219 where: short stacking energy: -367.134 Base-Backbone interact. energy: -1.323 local terms energy: -382.138717 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -73.335 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -115.949 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1187.742316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.742316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.213541 (E_RNA) where: Base-Base interactions energy: -802.933 where: short stacking energy: -376.498 Base-Backbone interact. energy: -0.168 local terms energy: -387.112341 where: bonds (distance) C4'-P energy: -62.782 bonds (distance) P-C4' energy: -73.551 flat angles C4'-P-C4' energy: -75.563 flat angles P-C4'-P energy: -59.172 tors. eta vs tors. theta energy: -116.045 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1155.537812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.537812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.154221 (E_RNA) where: Base-Base interactions energy: -782.476 where: short stacking energy: -342.687 Base-Backbone interact. energy: -0.493 local terms energy: -376.184831 where: bonds (distance) C4'-P energy: -73.085 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -53.208 tors. eta vs tors. theta energy: -108.501 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1114.369648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.369648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.987903 (E_RNA) where: Base-Base interactions energy: -761.730 where: short stacking energy: -334.692 Base-Backbone interact. energy: 0.645 local terms energy: -354.903058 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -50.407 tors. eta vs tors. theta energy: -98.968 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -995.880169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.880169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.810765 (E_RNA) where: Base-Base interactions energy: -688.759 where: short stacking energy: -283.646 Base-Backbone interact. energy: -1.320 local terms energy: -310.731631 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -80.580 Dist. restrs. and SS energy: 4.931 (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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -974.656570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.656570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.666844 (E_RNA) where: Base-Base interactions energy: -678.313 where: short stacking energy: -285.008 Base-Backbone interact. energy: 4.515 local terms energy: -308.869487 where: bonds (distance) C4'-P energy: -60.594 bonds (distance) P-C4' energy: -71.711 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -918.009190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.009190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.202656 (E_RNA) where: Base-Base interactions energy: -639.797 where: short stacking energy: -254.509 Base-Backbone interact. energy: -1.364 local terms energy: -288.040993 where: bonds (distance) C4'-P energy: -69.109 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -67.213 Dist. restrs. and SS energy: 11.193 (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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1265.749801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.749801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.454207 (E_RNA) where: Base-Base interactions energy: -856.451 where: short stacking energy: -404.753 Base-Backbone interact. energy: 0.198 local terms energy: -411.201009 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -73.264 flat angles C4'-P-C4' energy: -84.314 flat angles P-C4'-P energy: -64.634 tors. eta vs tors. theta energy: -119.303 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1248.172657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.172657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.874153 (E_RNA) where: Base-Base interactions energy: -839.713 where: short stacking energy: -356.752 Base-Backbone interact. energy: -0.967 local terms energy: -409.194388 where: bonds (distance) C4'-P energy: -76.912 bonds (distance) P-C4' energy: -76.066 flat angles C4'-P-C4' energy: -84.692 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -114.703 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1231.757654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.757654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.010174 (E_RNA) where: Base-Base interactions energy: -845.021 where: short stacking energy: -375.435 Base-Backbone interact. energy: -1.383 local terms energy: -387.605586 where: bonds (distance) C4'-P energy: -76.059 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -83.403 flat angles P-C4'-P energy: -60.432 tors. eta vs tors. theta energy: -108.258 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1216.643846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.643846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.890999 (E_RNA) where: Base-Base interactions energy: -822.142 where: short stacking energy: -358.186 Base-Backbone interact. energy: -0.368 local terms energy: -396.381834 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -69.673 flat angles C4'-P-C4' energy: -85.389 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -111.024 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1173.183679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.183679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.589128 (E_RNA) where: Base-Base interactions energy: -809.258 where: short stacking energy: -345.933 Base-Backbone interact. energy: -0.237 local terms energy: -367.093664 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -67.347 flat angles C4'-P-C4' energy: -72.936 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -109.128 Dist. restrs. and SS energy: 3.405 (S_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: 372 Temperature: 1.150000 Total energy: -1146.369026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.369026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.136246 (E_RNA) where: Base-Base interactions energy: -785.658 where: short stacking energy: -345.982 Base-Backbone interact. energy: 0.173 local terms energy: -363.651207 where: bonds (distance) C4'-P energy: -74.786 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -98.183 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1083.200151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.200151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.476318 (E_RNA) where: Base-Base interactions energy: -742.900 where: short stacking energy: -332.865 Base-Backbone interact. energy: -0.578 local terms energy: -341.997660 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -99.814 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1029.946561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.946561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.596558 (E_RNA) where: Base-Base interactions energy: -688.328 where: short stacking energy: -297.489 Base-Backbone interact. energy: 0.260 local terms energy: -349.528599 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -74.546 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -102.124 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -928.513301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.513301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.943074 (E_RNA) where: Base-Base interactions energy: -647.012 where: short stacking energy: -266.553 Base-Backbone interact. energy: 0.225 local terms energy: -289.156294 where: bonds (distance) C4'-P energy: -57.016 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -74.443 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -910.671215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.671215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.875807 (E_RNA) where: Base-Base interactions energy: -615.309 where: short stacking energy: -264.111 Base-Backbone interact. energy: -1.100 local terms energy: -305.466017 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -74.390 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1277.104131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.104131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.320936 (E_RNA) where: Base-Base interactions energy: -870.292 where: short stacking energy: -401.885 Base-Backbone interact. energy: -0.335 local terms energy: -409.694121 where: bonds (distance) C4'-P energy: -74.844 bonds (distance) P-C4' energy: -79.869 flat angles C4'-P-C4' energy: -82.983 flat angles P-C4'-P energy: -53.253 tors. eta vs tors. theta energy: -118.745 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1252.821546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.821546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.303514 (E_RNA) where: Base-Base interactions energy: -851.393 where: short stacking energy: -392.205 Base-Backbone interact. energy: -1.795 local terms energy: -402.115915 where: bonds (distance) C4'-P energy: -71.563 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -85.596 flat angles P-C4'-P energy: -63.563 tors. eta vs tors. theta energy: -119.830 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1225.967860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.967860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.964368 (E_RNA) where: Base-Base interactions energy: -834.344 where: short stacking energy: -368.328 Base-Backbone interact. energy: 0.379 local terms energy: -394.998775 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -81.622 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -113.351 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1208.102042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.102042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.181372 (E_RNA) where: Base-Base interactions energy: -822.705 where: short stacking energy: -361.908 Base-Backbone interact. energy: -0.851 local terms energy: -386.625582 where: bonds (distance) C4'-P energy: -74.466 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -79.779 flat angles P-C4'-P energy: -55.146 tors. eta vs tors. theta energy: -106.883 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1166.271298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.271298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.789528 (E_RNA) where: Base-Base interactions energy: -798.574 where: short stacking energy: -341.382 Base-Backbone interact. energy: 2.721 local terms energy: -373.936663 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -67.573 flat angles P-C4'-P energy: -61.718 tors. eta vs tors. theta energy: -102.352 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1131.870101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.870101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.932956 (E_RNA) where: Base-Base interactions energy: -769.121 where: short stacking energy: -339.466 Base-Backbone interact. energy: -0.909 local terms energy: -366.903580 where: bonds (distance) C4'-P energy: -68.174 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -73.970 flat angles P-C4'-P energy: -52.520 tors. eta vs tors. theta energy: -107.926 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1090.641498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.641498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.769789 (E_RNA) where: Base-Base interactions energy: -770.873 where: short stacking energy: -331.661 Base-Backbone interact. energy: -2.109 local terms energy: -319.787421 where: bonds (distance) C4'-P energy: -57.657 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -69.925 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -92.238 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1016.202497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.202497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.542362 (E_RNA) where: Base-Base interactions energy: -706.208 where: short stacking energy: -297.518 Base-Backbone interact. energy: -0.111 local terms energy: -314.224009 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -90.394 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -923.154551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.154551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.633373 (E_RNA) where: Base-Base interactions energy: -642.098 where: short stacking energy: -275.551 Base-Backbone interact. energy: -0.537 local terms energy: -292.998412 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -72.184 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -76.176 Dist. restrs. and SS energy: 12.479 (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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -961.819381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.819381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.601787 (E_RNA) where: Base-Base interactions energy: -663.775 where: short stacking energy: -292.422 Base-Backbone interact. energy: -1.460 local terms energy: -305.366279 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -86.246 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1283.681313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.681313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.629923 (E_RNA) where: Base-Base interactions energy: -880.982 where: short stacking energy: -414.140 Base-Backbone interact. energy: -1.093 local terms energy: -404.555242 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -77.352 flat angles C4'-P-C4' energy: -82.216 flat angles P-C4'-P energy: -56.429 tors. eta vs tors. theta energy: -120.089 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1266.591359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.591359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.483407 (E_RNA) where: Base-Base interactions energy: -868.674 where: short stacking energy: -399.190 Base-Backbone interact. energy: -0.154 local terms energy: -400.655296 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -77.655 flat angles C4'-P-C4' energy: -80.588 flat angles P-C4'-P energy: -59.181 tors. eta vs tors. theta energy: -120.778 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1228.342494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.342494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.955494 (E_RNA) where: Base-Base interactions energy: -834.655 where: short stacking energy: -373.402 Base-Backbone interact. energy: -0.390 local terms energy: -395.910852 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -72.918 flat angles C4'-P-C4' energy: -84.838 flat angles P-C4'-P energy: -67.046 tors. eta vs tors. theta energy: -107.730 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1208.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.649125 (E_RNA) where: Base-Base interactions energy: -820.999 where: short stacking energy: -358.157 Base-Backbone interact. energy: -0.786 local terms energy: -389.864121 where: bonds (distance) C4'-P energy: -72.703 bonds (distance) P-C4' energy: -69.259 flat angles C4'-P-C4' energy: -83.686 flat angles P-C4'-P energy: -58.393 tors. eta vs tors. theta energy: -105.822 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1183.721649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.721649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.963132 (E_RNA) where: Base-Base interactions energy: -810.183 where: short stacking energy: -361.841 Base-Backbone interact. energy: -0.479 local terms energy: -375.300887 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -77.934 flat angles P-C4'-P energy: -65.882 tors. eta vs tors. theta energy: -109.867 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1156.015899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.015899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.443111 (E_RNA) where: Base-Base interactions energy: -802.899 where: short stacking energy: -362.228 Base-Backbone interact. energy: 0.004 local terms energy: -355.547994 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -114.520 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1120.370612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.370612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.239473 (E_RNA) where: Base-Base interactions energy: -768.134 where: short stacking energy: -341.988 Base-Backbone interact. energy: -0.381 local terms energy: -355.724237 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -62.544 flat angles C4'-P-C4' energy: -79.257 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -105.115 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1021.748817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.748817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.117237 (E_RNA) where: Base-Base interactions energy: -700.870 where: short stacking energy: -301.935 Base-Backbone interact. energy: -1.190 local terms energy: -330.057327 where: bonds (distance) C4'-P energy: -70.438 bonds (distance) P-C4' energy: -60.924 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -89.687 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -949.067718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.067718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.400514 (E_RNA) where: Base-Base interactions energy: -635.319 where: short stacking energy: -268.276 Base-Backbone interact. energy: 1.785 local terms energy: -323.866817 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -71.948 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 8.333 (S_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: 374 Temperature: 1.350000 Total energy: -920.958270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.958270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.044061 (E_RNA) where: Base-Base interactions energy: -643.399 where: short stacking energy: -263.072 Base-Backbone interact. energy: -1.857 local terms energy: -278.788228 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1258.482657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.482657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.120340 (E_RNA) where: Base-Base interactions energy: -871.323 where: short stacking energy: -399.099 Base-Backbone interact. energy: 2.761 local terms energy: -392.558813 where: bonds (distance) C4'-P energy: -67.967 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -87.146 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -114.501 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1260.514600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.514600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.259829 (E_RNA) where: Base-Base interactions energy: -855.586 where: short stacking energy: -385.621 Base-Backbone interact. energy: -0.336 local terms energy: -407.338092 where: bonds (distance) C4'-P energy: -62.948 bonds (distance) P-C4' energy: -85.531 flat angles C4'-P-C4' energy: -81.701 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -114.320 Dist. restrs. and SS energy: 2.745 (S_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: 375 Temperature: 1.000000 Total energy: -1242.548050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.548050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.806244 (E_RNA) where: Base-Base interactions energy: -841.791 where: short stacking energy: -383.977 Base-Backbone interact. energy: -1.376 local terms energy: -402.638480 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -88.142 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -118.650 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1198.426229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.426229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.141061 (E_RNA) where: Base-Base interactions energy: -824.626 where: short stacking energy: -348.993 Base-Backbone interact. energy: -0.228 local terms energy: -376.286997 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -64.483 tors. eta vs tors. theta energy: -103.020 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1167.348597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.348597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.000079 (E_RNA) where: Base-Base interactions energy: -788.654 where: short stacking energy: -336.244 Base-Backbone interact. energy: 3.272 local terms energy: -385.618087 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -67.267 flat angles C4'-P-C4' energy: -82.000 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -111.999 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1166.309647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.309647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.764245 (E_RNA) where: Base-Base interactions energy: -793.336 where: short stacking energy: -348.787 Base-Backbone interact. energy: -1.602 local terms energy: -374.826732 where: bonds (distance) C4'-P energy: -69.793 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -106.940 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1105.901765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.901765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.090224 (E_RNA) where: Base-Base interactions energy: -756.689 where: short stacking energy: -347.908 Base-Backbone interact. energy: -1.160 local terms energy: -351.241932 where: bonds (distance) C4'-P energy: -69.392 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -73.731 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -104.853 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1014.777385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.777385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.859962 (E_RNA) where: Base-Base interactions energy: -700.134 where: short stacking energy: -319.958 Base-Backbone interact. energy: -1.134 local terms energy: -324.591953 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -70.110 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -100.140 Dist. restrs. and SS energy: 11.083 (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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -921.884616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.884616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.427509 (E_RNA) where: Base-Base interactions energy: -641.795 where: short stacking energy: -278.650 Base-Backbone interact. energy: -1.584 local terms energy: -289.048814 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: 10.543 (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: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -897.102334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.102334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.711340 (E_RNA) where: Base-Base interactions energy: -605.783 where: short stacking energy: -258.727 Base-Backbone interact. energy: -0.861 local terms energy: -298.067493 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -65.726 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -71.387 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1295.402919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.402919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.627291 (E_RNA) where: Base-Base interactions energy: -855.313 where: short stacking energy: -382.930 Base-Backbone interact. energy: -0.388 local terms energy: -443.926296 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -82.097 flat angles C4'-P-C4' energy: -94.008 flat angles P-C4'-P energy: -71.160 tors. eta vs tors. theta energy: -124.506 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1254.884367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.884367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.646453 (E_RNA) where: Base-Base interactions energy: -838.870 where: short stacking energy: -374.605 Base-Backbone interact. energy: -1.846 local terms energy: -416.930395 where: bonds (distance) C4'-P energy: -70.557 bonds (distance) P-C4' energy: -72.459 flat angles C4'-P-C4' energy: -89.812 flat angles P-C4'-P energy: -68.212 tors. eta vs tors. theta energy: -115.890 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1245.315480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.315480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.659011 (E_RNA) where: Base-Base interactions energy: -846.740 where: short stacking energy: -379.616 Base-Backbone interact. energy: -0.773 local terms energy: -400.146435 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -85.286 flat angles C4'-P-C4' energy: -87.978 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -109.233 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1209.823650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.823650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.738523 (E_RNA) where: Base-Base interactions energy: -829.151 where: short stacking energy: -367.381 Base-Backbone interact. energy: -0.607 local terms energy: -381.980640 where: bonds (distance) C4'-P energy: -66.889 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -88.874 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -110.283 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1164.958357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.958357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.256166 (E_RNA) where: Base-Base interactions energy: -787.388 where: short stacking energy: -351.009 Base-Backbone interact. energy: 0.626 local terms energy: -381.494064 where: bonds (distance) C4'-P energy: -74.290 bonds (distance) P-C4' energy: -65.668 flat angles C4'-P-C4' energy: -85.737 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -109.620 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1149.845779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.845779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.099807 (E_RNA) where: Base-Base interactions energy: -780.404 where: short stacking energy: -324.422 Base-Backbone interact. energy: 3.374 local terms energy: -376.069967 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -75.542 flat angles C4'-P-C4' energy: -72.513 flat angles P-C4'-P energy: -58.393 tors. eta vs tors. theta energy: -102.037 Dist. restrs. and SS energy: 3.254 (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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1136.140514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.140514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.032666 (E_RNA) where: Base-Base interactions energy: -797.046 where: short stacking energy: -344.348 Base-Backbone interact. energy: 0.317 local terms energy: -342.303717 where: bonds (distance) C4'-P energy: -62.099 bonds (distance) P-C4' energy: -63.969 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -102.258 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1020.623405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.623405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.150705 (E_RNA) where: Base-Base interactions energy: -703.663 where: short stacking energy: -304.843 Base-Backbone interact. energy: -1.636 local terms energy: -322.851229 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -70.678 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -91.136 Dist. restrs. and SS energy: 7.527 (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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -904.031021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.031021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.174738 (E_RNA) where: Base-Base interactions energy: -603.244 where: short stacking energy: -243.360 Base-Backbone interact. energy: -0.630 local terms energy: -306.300737 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -70.370 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -908.425075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.425075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.191353 (E_RNA) where: Base-Base interactions energy: -628.597 where: short stacking energy: -267.439 Base-Backbone interact. energy: 0.516 local terms energy: -291.110325 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -79.059 Dist. restrs. and SS energy: 10.766 (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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1271.292241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.292241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.829306 (E_RNA) where: Base-Base interactions energy: -844.141 where: short stacking energy: -379.329 Base-Backbone interact. energy: -0.121 local terms energy: -430.567314 where: bonds (distance) C4'-P energy: -80.982 bonds (distance) P-C4' energy: -76.610 flat angles C4'-P-C4' energy: -90.886 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -123.760 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1267.429047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.429047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.383093 (E_RNA) where: Base-Base interactions energy: -866.868 where: short stacking energy: -395.570 Base-Backbone interact. energy: -0.937 local terms energy: -402.577911 where: bonds (distance) C4'-P energy: -69.009 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -90.379 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -118.315 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1217.269535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.269535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.211040 (E_RNA) where: Base-Base interactions energy: -835.713 where: short stacking energy: -375.096 Base-Backbone interact. energy: -0.704 local terms energy: -383.794231 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -68.821 flat angles C4'-P-C4' energy: -83.706 flat angles P-C4'-P energy: -61.395 tors. eta vs tors. theta energy: -112.788 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1189.167939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.167939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.536385 (E_RNA) where: Base-Base interactions energy: -802.103 where: short stacking energy: -345.352 Base-Backbone interact. energy: -1.009 local terms energy: -388.424017 where: bonds (distance) C4'-P energy: -65.727 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -87.267 flat angles P-C4'-P energy: -58.784 tors. eta vs tors. theta energy: -111.017 Dist. restrs. and SS energy: 2.368 (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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1182.814439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.814439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.863137 (E_RNA) where: Base-Base interactions energy: -807.802 where: short stacking energy: -351.942 Base-Backbone interact. energy: 1.753 local terms energy: -378.813911 where: bonds (distance) C4'-P energy: -62.286 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -92.678 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -99.841 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1143.548682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.548682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.436447 (E_RNA) where: Base-Base interactions energy: -780.805 where: short stacking energy: -336.339 Base-Backbone interact. energy: -0.383 local terms energy: -366.248998 where: bonds (distance) C4'-P energy: -63.067 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -77.500 flat angles P-C4'-P energy: -58.851 tors. eta vs tors. theta energy: -102.002 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1151.891762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.891762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.143292 (E_RNA) where: Base-Base interactions energy: -809.442 where: short stacking energy: -360.849 Base-Backbone interact. energy: -0.652 local terms energy: -345.049880 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -73.016 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -100.648 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -962.738634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.738634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.318207 (E_RNA) where: Base-Base interactions energy: -646.122 where: short stacking energy: -269.388 Base-Backbone interact. energy: 0.062 local terms energy: -323.258343 where: bonds (distance) C4'-P energy: -65.860 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -71.022 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -930.201620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.201620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.712233 (E_RNA) where: Base-Base interactions energy: -637.011 where: short stacking energy: -265.657 Base-Backbone interact. energy: -0.612 local terms energy: -303.088660 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -69.131 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: 10.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -883.589318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.589318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.174167 (E_RNA) where: Base-Base interactions energy: -617.627 where: short stacking energy: -260.966 Base-Backbone interact. energy: 5.736 local terms energy: -275.283037 where: bonds (distance) C4'-P energy: -68.209 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -71.461 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1265.018549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.018549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.685218 (E_RNA) where: Base-Base interactions energy: -867.208 where: short stacking energy: -392.346 Base-Backbone interact. energy: -0.890 local terms energy: -399.587274 where: bonds (distance) C4'-P energy: -75.266 bonds (distance) P-C4' energy: -72.277 flat angles C4'-P-C4' energy: -87.087 flat angles P-C4'-P energy: -52.395 tors. eta vs tors. theta energy: -112.562 Dist. restrs. and SS energy: 2.667 (S_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: 378 Temperature: 0.950000 Total energy: -1257.442739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.442739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.415864 (E_RNA) where: Base-Base interactions energy: -857.853 where: short stacking energy: -379.316 Base-Backbone interact. energy: -1.287 local terms energy: -400.275845 where: bonds (distance) C4'-P energy: -74.945 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -84.588 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -115.333 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1238.198979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.198979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.929522 (E_RNA) where: Base-Base interactions energy: -843.311 where: short stacking energy: -368.799 Base-Backbone interact. energy: -0.214 local terms energy: -396.405023 where: bonds (distance) C4'-P energy: -75.812 bonds (distance) P-C4' energy: -72.302 flat angles C4'-P-C4' energy: -82.592 flat angles P-C4'-P energy: -53.168 tors. eta vs tors. theta energy: -112.532 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1202.783167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.783167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.951675 (E_RNA) where: Base-Base interactions energy: -827.809 where: short stacking energy: -352.711 Base-Backbone interact. energy: -2.150 local terms energy: -374.992983 where: bonds (distance) C4'-P energy: -75.700 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -73.754 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -99.405 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1179.571028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.571028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.827593 (E_RNA) where: Base-Base interactions energy: -810.259 where: short stacking energy: -357.017 Base-Backbone interact. energy: -1.761 local terms energy: -370.808268 where: bonds (distance) C4'-P energy: -67.464 bonds (distance) P-C4' energy: -65.176 flat angles C4'-P-C4' energy: -72.704 flat angles P-C4'-P energy: -52.083 tors. eta vs tors. theta energy: -113.381 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1175.583101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.583101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.308195 (E_RNA) where: Base-Base interactions energy: -801.438 where: short stacking energy: -370.930 Base-Backbone interact. energy: -0.485 local terms energy: -375.384729 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -75.635 flat angles C4'-P-C4' energy: -79.917 flat angles P-C4'-P energy: -61.020 tors. eta vs tors. theta energy: -106.946 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1108.339391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.339391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.048826 (E_RNA) where: Base-Base interactions energy: -768.747 where: short stacking energy: -329.978 Base-Backbone interact. energy: 0.663 local terms energy: -343.963976 where: bonds (distance) C4'-P energy: -66.494 bonds (distance) P-C4' energy: -66.644 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -92.654 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -956.188349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.188349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.029288 (E_RNA) where: Base-Base interactions energy: -667.160 where: short stacking energy: -271.389 Base-Backbone interact. energy: 0.279 local terms energy: -297.148207 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -76.223 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -941.683332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.683332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.826037 (E_RNA) where: Base-Base interactions energy: -636.232 where: short stacking energy: -284.061 Base-Backbone interact. energy: -2.005 local terms energy: -313.588989 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -76.434 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -82.015 Dist. restrs. and SS energy: 10.143 (S_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: 378 Temperature: 1.350000 Total energy: -883.536092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.536092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.387599 (E_RNA) where: Base-Base interactions energy: -627.768 where: short stacking energy: -281.599 Base-Backbone interact. energy: -0.789 local terms energy: -266.830580 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 11.852 (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: 379 Temperature: 0.900000 Total energy: -1277.362149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.362149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.115312 (E_RNA) where: Base-Base interactions energy: -869.147 where: short stacking energy: -395.403 Base-Backbone interact. energy: -0.160 local terms energy: -411.808928 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -76.972 flat angles C4'-P-C4' energy: -84.319 flat angles P-C4'-P energy: -60.228 tors. eta vs tors. theta energy: -123.811 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1264.398823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.398823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.857614 (E_RNA) where: Base-Base interactions energy: -858.457 where: short stacking energy: -390.411 Base-Backbone interact. energy: -0.251 local terms energy: -408.148893 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -79.112 flat angles C4'-P-C4' energy: -87.915 flat angles P-C4'-P energy: -59.243 tors. eta vs tors. theta energy: -118.485 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1224.833382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.833382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.658992 (E_RNA) where: Base-Base interactions energy: -851.516 where: short stacking energy: -375.948 Base-Backbone interact. energy: -0.675 local terms energy: -374.468275 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -75.499 flat angles C4'-P-C4' energy: -77.598 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -113.884 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1218.019893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.019893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.953951 (E_RNA) where: Base-Base interactions energy: -834.566 where: short stacking energy: -367.629 Base-Backbone interact. energy: -1.299 local terms energy: -385.088679 where: bonds (distance) C4'-P energy: -66.631 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -83.587 flat angles P-C4'-P energy: -51.604 tors. eta vs tors. theta energy: -118.673 Dist. restrs. and SS energy: 2.934 (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: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1194.020060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.020060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.308750 (E_RNA) where: Base-Base interactions energy: -804.624 where: short stacking energy: -364.490 Base-Backbone interact. energy: -0.486 local terms energy: -391.198624 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -75.327 flat angles C4'-P-C4' energy: -82.825 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -113.736 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1171.919046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.919046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.998105 (E_RNA) where: Base-Base interactions energy: -821.751 where: short stacking energy: -368.659 Base-Backbone interact. energy: -0.753 local terms energy: -353.493288 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -62.423 flat angles C4'-P-C4' energy: -70.988 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -110.901 Dist. restrs. and SS energy: 4.079 (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: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1076.974318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.974318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.762198 (E_RNA) where: Base-Base interactions energy: -731.811 where: short stacking energy: -315.103 Base-Backbone interact. energy: -1.341 local terms energy: -348.610039 where: bonds (distance) C4'-P energy: -66.625 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -71.205 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -100.265 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -957.842219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.842219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.305254 (E_RNA) where: Base-Base interactions energy: -650.127 where: short stacking energy: -277.492 Base-Backbone interact. energy: 3.054 local terms energy: -316.231935 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -79.228 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -940.138960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.138960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.055747 (E_RNA) where: Base-Base interactions energy: -642.210 where: short stacking energy: -260.971 Base-Backbone interact. energy: 0.888 local terms energy: -304.733767 where: bonds (distance) C4'-P energy: -63.543 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -69.730 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -884.288953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.288953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.640005 (E_RNA) where: Base-Base interactions energy: -602.439 where: short stacking energy: -243.937 Base-Backbone interact. energy: -2.049 local terms energy: -291.151881 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -67.054 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1275.981780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.981780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.228383 (E_RNA) where: Base-Base interactions energy: -865.680 where: short stacking energy: -398.033 Base-Backbone interact. energy: -0.867 local terms energy: -410.680549 where: bonds (distance) C4'-P energy: -79.490 bonds (distance) P-C4' energy: -76.407 flat angles C4'-P-C4' energy: -79.215 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -116.275 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1244.683514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.683514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.725989 (E_RNA) where: Base-Base interactions energy: -828.751 where: short stacking energy: -375.213 Base-Backbone interact. energy: -0.915 local terms energy: -417.059213 where: bonds (distance) C4'-P energy: -73.510 bonds (distance) P-C4' energy: -79.359 flat angles C4'-P-C4' energy: -86.126 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -121.449 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1243.558173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.558173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.455284 (E_RNA) where: Base-Base interactions energy: -856.876 where: short stacking energy: -370.671 Base-Backbone interact. energy: 0.386 local terms energy: -389.964636 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -68.901 flat angles C4'-P-C4' energy: -85.416 flat angles P-C4'-P energy: -61.468 tors. eta vs tors. theta energy: -110.700 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1192.273011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.273011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.095790 (E_RNA) where: Base-Base interactions energy: -814.286 where: short stacking energy: -344.277 Base-Backbone interact. energy: -1.263 local terms energy: -378.546345 where: bonds (distance) C4'-P energy: -69.770 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -79.930 flat angles P-C4'-P energy: -64.213 tors. eta vs tors. theta energy: -99.578 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1170.633821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.633821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.661047 (E_RNA) where: Base-Base interactions energy: -824.111 where: short stacking energy: -364.540 Base-Backbone interact. energy: 0.789 local terms energy: -350.338399 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -73.124 flat angles P-C4'-P energy: -61.758 tors. eta vs tors. theta energy: -104.181 Dist. restrs. and SS energy: 3.027 (S_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: 380 Temperature: 1.150000 Total energy: -1172.193655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.193655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.474380 (E_RNA) where: Base-Base interactions energy: -770.905 where: short stacking energy: -352.169 Base-Backbone interact. energy: -0.470 local terms energy: -403.099508 where: bonds (distance) C4'-P energy: -78.312 bonds (distance) P-C4' energy: -74.483 flat angles C4'-P-C4' energy: -78.757 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -111.383 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1100.735656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.735656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.565382 (E_RNA) where: Base-Base interactions energy: -743.486 where: short stacking energy: -318.192 Base-Backbone interact. energy: -1.295 local terms energy: -358.785021 where: bonds (distance) C4'-P energy: -70.337 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -75.975 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -100.643 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -952.496259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.496259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.024483 (E_RNA) where: Base-Base interactions energy: -648.056 where: short stacking energy: -265.602 Base-Backbone interact. energy: -0.294 local terms energy: -309.674572 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -70.769 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -73.842 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -959.310473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.310473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.040274 (E_RNA) where: Base-Base interactions energy: -655.593 where: short stacking energy: -288.758 Base-Backbone interact. energy: -0.156 local terms energy: -311.290788 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -72.689 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -957.479426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.479426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.428172 (E_RNA) where: Base-Base interactions energy: -685.915 where: short stacking energy: -291.813 Base-Backbone interact. energy: -0.661 local terms energy: -279.852626 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1266.214221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.214221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.907815 (E_RNA) where: Base-Base interactions energy: -855.334 where: short stacking energy: -398.169 Base-Backbone interact. energy: -0.068 local terms energy: -412.505827 where: bonds (distance) C4'-P energy: -75.754 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -82.749 flat angles P-C4'-P energy: -69.467 tors. eta vs tors. theta energy: -123.066 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1257.551717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.551717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.852373 (E_RNA) where: Base-Base interactions energy: -859.575 where: short stacking energy: -397.575 Base-Backbone interact. energy: -0.347 local terms energy: -402.930657 where: bonds (distance) C4'-P energy: -69.375 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -83.095 flat angles P-C4'-P energy: -55.990 tors. eta vs tors. theta energy: -116.133 Dist. restrs. and SS energy: 5.301 (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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1229.971477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.971477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.650760 (E_RNA) where: Base-Base interactions energy: -850.918 where: short stacking energy: -380.348 Base-Backbone interact. energy: -0.978 local terms energy: -380.754604 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -79.856 flat angles P-C4'-P energy: -52.208 tors. eta vs tors. theta energy: -108.713 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1208.190551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.190551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.275266 (E_RNA) where: Base-Base interactions energy: -823.210 where: short stacking energy: -360.536 Base-Backbone interact. energy: -1.636 local terms energy: -385.429509 where: bonds (distance) C4'-P energy: -73.255 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -85.555 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -112.572 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1161.118997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.118997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.717973 (E_RNA) where: Base-Base interactions energy: -800.444 where: short stacking energy: -349.654 Base-Backbone interact. energy: -0.336 local terms energy: -362.938183 where: bonds (distance) C4'-P energy: -60.291 bonds (distance) P-C4' energy: -73.199 flat angles C4'-P-C4' energy: -80.270 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -104.373 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1163.524439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.524439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.166265 (E_RNA) where: Base-Base interactions energy: -802.590 where: short stacking energy: -358.112 Base-Backbone interact. energy: 0.692 local terms energy: -364.268133 where: bonds (distance) C4'-P energy: -65.049 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -74.361 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -112.199 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1109.594202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.594202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.427354 (E_RNA) where: Base-Base interactions energy: -762.942 where: short stacking energy: -338.840 Base-Backbone interact. energy: -1.058 local terms energy: -349.427003 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -79.372 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -102.349 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -916.609601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.609601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.006453 (E_RNA) where: Base-Base interactions energy: -622.941 where: short stacking energy: -266.972 Base-Backbone interact. energy: -0.357 local terms energy: -308.707816 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: 15.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -925.096263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.096263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.701783 (E_RNA) where: Base-Base interactions energy: -619.462 where: short stacking energy: -260.608 Base-Backbone interact. energy: -2.342 local terms energy: -307.897942 where: bonds (distance) C4'-P energy: -65.597 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -962.225261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.225261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.612309 (E_RNA) where: Base-Base interactions energy: -657.755 where: short stacking energy: -274.993 Base-Backbone interact. energy: -0.072 local terms energy: -311.784782 where: bonds (distance) C4'-P energy: -61.628 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -77.733 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1284.802560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.802560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.324315 (E_RNA) where: Base-Base interactions energy: -870.281 where: short stacking energy: -409.045 Base-Backbone interact. energy: -0.989 local terms energy: -416.054061 where: bonds (distance) C4'-P energy: -77.776 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -88.515 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -124.470 Dist. restrs. and SS energy: 2.522 (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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1264.738877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.738877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.427771 (E_RNA) where: Base-Base interactions energy: -857.781 where: short stacking energy: -385.833 Base-Backbone interact. energy: -1.689 local terms energy: -406.958489 where: bonds (distance) C4'-P energy: -78.432 bonds (distance) P-C4' energy: -71.484 flat angles C4'-P-C4' energy: -78.857 flat angles P-C4'-P energy: -63.451 tors. eta vs tors. theta energy: -114.734 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1231.102255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.102255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.045827 (E_RNA) where: Base-Base interactions energy: -838.651 where: short stacking energy: -367.618 Base-Backbone interact. energy: -0.832 local terms energy: -394.563684 where: bonds (distance) C4'-P energy: -73.809 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -80.887 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -113.135 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1193.254391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.254391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.099581 (E_RNA) where: Base-Base interactions energy: -804.559 where: short stacking energy: -356.137 Base-Backbone interact. energy: -1.406 local terms energy: -390.134420 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -83.282 flat angles P-C4'-P energy: -58.301 tors. eta vs tors. theta energy: -113.899 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1193.508935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.508935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.926947 (E_RNA) where: Base-Base interactions energy: -815.287 where: short stacking energy: -360.614 Base-Backbone interact. energy: -2.070 local terms energy: -378.569695 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -78.746 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -107.050 Dist. restrs. and SS energy: 2.418 (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: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1147.115769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.115769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.239478 (E_RNA) where: Base-Base interactions energy: -792.133 where: short stacking energy: -334.214 Base-Backbone interact. energy: -0.991 local terms energy: -357.115576 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -70.398 flat angles C4'-P-C4' energy: -70.860 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -106.130 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1126.288891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.288891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.612844 (E_RNA) where: Base-Base interactions energy: -768.364 where: short stacking energy: -345.419 Base-Backbone interact. energy: 1.595 local terms energy: -363.843887 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -107.701 Dist. restrs. and SS energy: 4.324 (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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -942.028940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.028940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.028674 (E_RNA) where: Base-Base interactions energy: -657.631 where: short stacking energy: -274.454 Base-Backbone interact. energy: 0.663 local terms energy: -296.060720 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1042.170055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.170055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.862276 (E_RNA) where: Base-Base interactions energy: -727.393 where: short stacking energy: -310.021 Base-Backbone interact. energy: -0.693 local terms energy: -318.776530 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -93.724 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -923.023192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.023192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.870045 (E_RNA) where: Base-Base interactions energy: -633.688 where: short stacking energy: -283.623 Base-Backbone interact. energy: -0.612 local terms energy: -294.569618 where: bonds (distance) C4'-P energy: -62.676 bonds (distance) P-C4' energy: -61.393 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1275.103499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.103499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.738856 (E_RNA) where: Base-Base interactions energy: -863.056 where: short stacking energy: -383.676 Base-Backbone interact. energy: 1.232 local terms energy: -415.915066 where: bonds (distance) C4'-P energy: -70.463 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -84.674 flat angles P-C4'-P energy: -68.168 tors. eta vs tors. theta energy: -121.686 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1266.218230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.218230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.334675 (E_RNA) where: Base-Base interactions energy: -847.420 where: short stacking energy: -381.984 Base-Backbone interact. energy: -0.591 local terms energy: -421.322972 where: bonds (distance) C4'-P energy: -77.123 bonds (distance) P-C4' energy: -73.475 flat angles C4'-P-C4' energy: -88.478 flat angles P-C4'-P energy: -58.530 tors. eta vs tors. theta energy: -123.717 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1218.484692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.484692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.330129 (E_RNA) where: Base-Base interactions energy: -842.724 where: short stacking energy: -380.436 Base-Backbone interact. energy: 0.871 local terms energy: -379.476935 where: bonds (distance) C4'-P energy: -62.120 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -55.431 tors. eta vs tors. theta energy: -116.762 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1210.814461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.814461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.186836 (E_RNA) where: Base-Base interactions energy: -805.143 where: short stacking energy: -360.468 Base-Backbone interact. energy: -0.319 local terms energy: -407.724093 where: bonds (distance) C4'-P energy: -69.665 bonds (distance) P-C4' energy: -80.256 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -64.945 tors. eta vs tors. theta energy: -111.037 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1178.938668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.938668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.777094 (E_RNA) where: Base-Base interactions energy: -800.563 where: short stacking energy: -357.111 Base-Backbone interact. energy: -2.259 local terms energy: -377.955085 where: bonds (distance) C4'-P energy: -63.438 bonds (distance) P-C4' energy: -68.856 flat angles C4'-P-C4' energy: -82.892 flat angles P-C4'-P energy: -53.674 tors. eta vs tors. theta energy: -109.095 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1147.702057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.702057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.095354 (E_RNA) where: Base-Base interactions energy: -784.419 where: short stacking energy: -341.543 Base-Backbone interact. energy: -0.144 local terms energy: -365.533066 where: bonds (distance) C4'-P energy: -71.343 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -110.402 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1144.608689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.608689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.995821 (E_RNA) where: Base-Base interactions energy: -772.384 where: short stacking energy: -351.213 Base-Backbone interact. energy: 1.308 local terms energy: -375.920259 where: bonds (distance) C4'-P energy: -72.178 bonds (distance) P-C4' energy: -71.099 flat angles C4'-P-C4' energy: -77.061 flat angles P-C4'-P energy: -54.735 tors. eta vs tors. theta energy: -100.847 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1033.334641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.334641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.153500 (E_RNA) where: Base-Base interactions energy: -710.923 where: short stacking energy: -306.373 Base-Backbone interact. energy: 0.352 local terms energy: -328.582675 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -75.552 flat angles C4'-P-C4' energy: -63.506 flat angles P-C4'-P energy: -56.081 tors. eta vs tors. theta energy: -91.327 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -886.096039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.096039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.221148 (E_RNA) where: Base-Base interactions energy: -610.711 where: short stacking energy: -269.515 Base-Backbone interact. energy: 0.490 local terms energy: -295.000133 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -85.156 Dist. restrs. and SS energy: 19.125 (S_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: 383 Temperature: 1.350000 Total energy: -897.814707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.814707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.676042 (E_RNA) where: Base-Base interactions energy: -623.014 where: short stacking energy: -255.630 Base-Backbone interact. energy: -2.752 local terms energy: -280.909732 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -82.704 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1280.814253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.814253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.036742 (E_RNA) where: Base-Base interactions energy: -862.837 where: short stacking energy: -401.124 Base-Backbone interact. energy: -0.867 local terms energy: -419.332745 where: bonds (distance) C4'-P energy: -73.185 bonds (distance) P-C4' energy: -81.344 flat angles C4'-P-C4' energy: -84.303 flat angles P-C4'-P energy: -55.820 tors. eta vs tors. theta energy: -124.681 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1241.040073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.040073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.370905 (E_RNA) where: Base-Base interactions energy: -838.805 where: short stacking energy: -382.856 Base-Backbone interact. energy: -1.629 local terms energy: -402.936136 where: bonds (distance) C4'-P energy: -73.192 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -79.982 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -113.088 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1246.721415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.721415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.472628 (E_RNA) where: Base-Base interactions energy: -847.185 where: short stacking energy: -390.144 Base-Backbone interact. energy: -1.972 local terms energy: -400.315648 where: bonds (distance) C4'-P energy: -65.873 bonds (distance) P-C4' energy: -65.460 flat angles C4'-P-C4' energy: -86.006 flat angles P-C4'-P energy: -65.091 tors. eta vs tors. theta energy: -117.885 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1196.151825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.151825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.285796 (E_RNA) where: Base-Base interactions energy: -806.620 where: short stacking energy: -358.093 Base-Backbone interact. energy: -0.608 local terms energy: -391.058033 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -86.762 flat angles P-C4'-P energy: -55.531 tors. eta vs tors. theta energy: -110.266 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1187.660131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.660131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.944552 (E_RNA) where: Base-Base interactions energy: -796.942 where: short stacking energy: -354.208 Base-Backbone interact. energy: -0.524 local terms energy: -392.478699 where: bonds (distance) C4'-P energy: -74.170 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -82.973 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -111.453 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1119.368152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.368152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.618266 (E_RNA) where: Base-Base interactions energy: -753.261 where: short stacking energy: -342.191 Base-Backbone interact. energy: -0.563 local terms energy: -367.793934 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -74.997 flat angles P-C4'-P energy: -54.632 tors. eta vs tors. theta energy: -107.549 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1148.040400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.040400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.049719 (E_RNA) where: Base-Base interactions energy: -799.893 where: short stacking energy: -340.745 Base-Backbone interact. energy: 1.047 local terms energy: -352.204288 where: bonds (distance) C4'-P energy: -72.899 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -77.673 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -96.975 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1041.779008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.779008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.320540 (E_RNA) where: Base-Base interactions energy: -719.218 where: short stacking energy: -303.418 Base-Backbone interact. energy: 0.396 local terms energy: -327.499101 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -96.915 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -886.851903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.851903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.934777 (E_RNA) where: Base-Base interactions energy: -607.061 where: short stacking energy: -255.972 Base-Backbone interact. energy: -0.287 local terms energy: -285.587093 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -875.052094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.052094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.945563 (E_RNA) where: Base-Base interactions energy: -601.036 where: short stacking energy: -264.203 Base-Backbone interact. energy: -1.313 local terms energy: -282.596298 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1277.384798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.384798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.904324 (E_RNA) where: Base-Base interactions energy: -872.560 where: short stacking energy: -407.128 Base-Backbone interact. energy: -1.431 local terms energy: -404.913990 where: bonds (distance) C4'-P energy: -71.959 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -84.991 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -121.000 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1282.270619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.270619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.675121 (E_RNA) where: Base-Base interactions energy: -851.844 where: short stacking energy: -391.344 Base-Backbone interact. energy: -1.744 local terms energy: -433.086677 where: bonds (distance) C4'-P energy: -74.883 bonds (distance) P-C4' energy: -78.135 flat angles C4'-P-C4' energy: -89.697 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -124.973 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1217.448138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.448138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.649454 (E_RNA) where: Base-Base interactions energy: -835.472 where: short stacking energy: -379.729 Base-Backbone interact. energy: -0.940 local terms energy: -386.236670 where: bonds (distance) C4'-P energy: -77.138 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -54.743 tors. eta vs tors. theta energy: -113.328 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1200.241328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.241328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.989671 (E_RNA) where: Base-Base interactions energy: -826.970 where: short stacking energy: -359.139 Base-Backbone interact. energy: -0.388 local terms energy: -375.631865 where: bonds (distance) C4'-P energy: -66.313 bonds (distance) P-C4' energy: -71.912 flat angles C4'-P-C4' energy: -76.562 flat angles P-C4'-P energy: -53.417 tors. eta vs tors. theta energy: -107.429 Dist. restrs. and SS energy: 2.748 (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: 385 Temperature: 1.100000 Total energy: -1191.424251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.424251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.405570 (E_RNA) where: Base-Base interactions energy: -823.947 where: short stacking energy: -365.855 Base-Backbone interact. energy: -1.720 local terms energy: -368.738496 where: bonds (distance) C4'-P energy: -68.132 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -116.376 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1170.519211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.519211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.841474 (E_RNA) where: Base-Base interactions energy: -793.996 where: short stacking energy: -352.950 Base-Backbone interact. energy: -1.853 local terms energy: -376.992689 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -77.043 flat angles P-C4'-P energy: -54.593 tors. eta vs tors. theta energy: -110.512 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1112.225760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.225760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.714941 (E_RNA) where: Base-Base interactions energy: -750.137 where: short stacking energy: -330.506 Base-Backbone interact. energy: 3.463 local terms energy: -368.040829 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -85.006 flat angles P-C4'-P energy: -56.746 tors. eta vs tors. theta energy: -101.936 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1066.413207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.413207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.060078 (E_RNA) where: Base-Base interactions energy: -754.911 where: short stacking energy: -315.492 Base-Backbone interact. energy: -0.386 local terms energy: -314.762715 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -83.334 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -912.555538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.555538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.684804 (E_RNA) where: Base-Base interactions energy: -633.728 where: short stacking energy: -276.820 Base-Backbone interact. energy: -1.617 local terms energy: -297.340084 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -73.473 Dist. restrs. and SS energy: 20.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -908.942344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.942344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.675762 (E_RNA) where: Base-Base interactions energy: -635.651 where: short stacking energy: -266.912 Base-Backbone interact. energy: -0.824 local terms energy: -280.201394 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1283.683296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.683296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.907821 (E_RNA) where: Base-Base interactions energy: -879.873 where: short stacking energy: -409.726 Base-Backbone interact. energy: -1.217 local terms energy: -404.817895 where: bonds (distance) C4'-P energy: -65.669 bonds (distance) P-C4' energy: -72.967 flat angles C4'-P-C4' energy: -82.464 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -118.384 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1282.419780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.419780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.596982 (E_RNA) where: Base-Base interactions energy: -874.345 where: short stacking energy: -396.185 Base-Backbone interact. energy: 0.326 local terms energy: -411.577244 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -87.722 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -120.760 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1212.587620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.587620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.620149 (E_RNA) where: Base-Base interactions energy: -828.608 where: short stacking energy: -373.553 Base-Backbone interact. energy: 0.398 local terms energy: -389.409569 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -75.360 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -57.088 tors. eta vs tors. theta energy: -110.942 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1201.466077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.466077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.766034 (E_RNA) where: Base-Base interactions energy: -828.257 where: short stacking energy: -375.831 Base-Backbone interact. energy: -0.152 local terms energy: -376.356945 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -82.014 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -116.898 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1192.492603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.492603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.340616 (E_RNA) where: Base-Base interactions energy: -817.186 where: short stacking energy: -347.666 Base-Backbone interact. energy: -1.156 local terms energy: -376.998590 where: bonds (distance) C4'-P energy: -60.352 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -88.068 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -114.544 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1172.453549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.453549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.670002 (E_RNA) where: Base-Base interactions energy: -789.517 where: short stacking energy: -336.634 Base-Backbone interact. energy: -2.086 local terms energy: -382.066921 where: bonds (distance) C4'-P energy: -64.215 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -84.010 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -109.800 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1098.411125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.411125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.878333 (E_RNA) where: Base-Base interactions energy: -752.724 where: short stacking energy: -315.518 Base-Backbone interact. energy: -1.135 local terms energy: -347.018781 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -73.257 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -56.570 tors. eta vs tors. theta energy: -90.820 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1024.331739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.331739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.694509 (E_RNA) where: Base-Base interactions energy: -705.787 where: short stacking energy: -300.680 Base-Backbone interact. energy: 1.899 local terms energy: -326.806626 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -80.659 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -93.570 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -928.075619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.075619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.530808 (E_RNA) where: Base-Base interactions energy: -624.826 where: short stacking energy: -257.675 Base-Backbone interact. energy: -0.002 local terms energy: -315.702499 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -58.435 tors. eta vs tors. theta energy: -71.645 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -860.476837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.476837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.819270 (E_RNA) where: Base-Base interactions energy: -584.921 where: short stacking energy: -238.121 Base-Backbone interact. energy: -2.267 local terms energy: -282.631096 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -72.175 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1294.266064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.266064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.681415 (E_RNA) where: Base-Base interactions energy: -875.924 where: short stacking energy: -398.002 Base-Backbone interact. energy: -0.745 local terms energy: -420.012529 where: bonds (distance) C4'-P energy: -74.832 bonds (distance) P-C4' energy: -73.539 flat angles C4'-P-C4' energy: -92.045 flat angles P-C4'-P energy: -60.714 tors. eta vs tors. theta energy: -118.883 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1271.023503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.023503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.557495 (E_RNA) where: Base-Base interactions energy: -876.396 where: short stacking energy: -399.836 Base-Backbone interact. energy: -1.139 local terms energy: -396.022798 where: bonds (distance) C4'-P energy: -74.780 bonds (distance) P-C4' energy: -65.938 flat angles C4'-P-C4' energy: -84.144 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -120.096 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1229.896791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.896791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.323395 (E_RNA) where: Base-Base interactions energy: -838.971 where: short stacking energy: -371.122 Base-Backbone interact. energy: 1.618 local terms energy: -393.969845 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -72.100 flat angles C4'-P-C4' energy: -83.593 flat angles P-C4'-P energy: -65.632 tors. eta vs tors. theta energy: -108.324 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1210.939369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.939369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.003871 (E_RNA) where: Base-Base interactions energy: -824.976 where: short stacking energy: -380.701 Base-Backbone interact. energy: -0.584 local terms energy: -387.443683 where: bonds (distance) C4'-P energy: -74.537 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -77.946 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -110.617 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1181.142131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.142131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.585786 (E_RNA) where: Base-Base interactions energy: -797.579 where: short stacking energy: -335.834 Base-Backbone interact. energy: -0.350 local terms energy: -384.656912 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -67.351 flat angles C4'-P-C4' energy: -80.258 flat angles P-C4'-P energy: -65.823 tors. eta vs tors. theta energy: -105.946 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1129.236514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.236514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.474642 (E_RNA) where: Base-Base interactions energy: -775.038 where: short stacking energy: -317.510 Base-Backbone interact. energy: -2.077 local terms energy: -356.360390 where: bonds (distance) C4'-P energy: -65.460 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -76.640 flat angles P-C4'-P energy: -59.885 tors. eta vs tors. theta energy: -96.978 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1105.893703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.893703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.592415 (E_RNA) where: Base-Base interactions energy: -754.431 where: short stacking energy: -334.817 Base-Backbone interact. energy: -1.212 local terms energy: -353.950051 where: bonds (distance) C4'-P energy: -56.511 bonds (distance) P-C4' energy: -71.645 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -104.663 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1047.913022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.913022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.247063 (E_RNA) where: Base-Base interactions energy: -718.667 where: short stacking energy: -313.637 Base-Backbone interact. energy: -0.313 local terms energy: -332.266931 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -70.712 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -93.299 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -939.311399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.311399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.019308 (E_RNA) where: Base-Base interactions energy: -638.783 where: short stacking energy: -259.971 Base-Backbone interact. energy: 0.396 local terms energy: -306.632549 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -83.863 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -811.820098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.820098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.199760 (E_RNA) where: Base-Base interactions energy: -563.020 where: short stacking energy: -227.284 Base-Backbone interact. energy: -0.693 local terms energy: -259.487303 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1281.690959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.690959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.954330 (E_RNA) where: Base-Base interactions energy: -866.812 where: short stacking energy: -399.368 Base-Backbone interact. energy: 0.236 local terms energy: -419.377581 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -76.793 flat angles C4'-P-C4' energy: -91.556 flat angles P-C4'-P energy: -60.663 tors. eta vs tors. theta energy: -120.524 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1261.278674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.278674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.579617 (E_RNA) where: Base-Base interactions energy: -855.460 where: short stacking energy: -379.705 Base-Backbone interact. energy: -0.262 local terms energy: -406.857549 where: bonds (distance) C4'-P energy: -73.293 bonds (distance) P-C4' energy: -68.873 flat angles C4'-P-C4' energy: -87.698 flat angles P-C4'-P energy: -57.745 tors. eta vs tors. theta energy: -119.248 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1230.984590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.984590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.351049 (E_RNA) where: Base-Base interactions energy: -844.930 where: short stacking energy: -384.134 Base-Backbone interact. energy: -1.467 local terms energy: -387.953663 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -72.075 flat angles C4'-P-C4' energy: -84.372 flat angles P-C4'-P energy: -54.456 tors. eta vs tors. theta energy: -113.156 Dist. restrs. and SS energy: 3.366 (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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1197.149573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.149573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.200296 (E_RNA) where: Base-Base interactions energy: -829.518 where: short stacking energy: -366.315 Base-Backbone interact. energy: -1.065 local terms energy: -368.616755 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -71.591 flat angles C4'-P-C4' energy: -78.425 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -106.161 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1189.424958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.424958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.989182 (E_RNA) where: Base-Base interactions energy: -818.122 where: short stacking energy: -380.914 Base-Backbone interact. energy: -0.380 local terms energy: -372.486889 where: bonds (distance) C4'-P energy: -75.829 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -114.882 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1163.451452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.451452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.636626 (E_RNA) where: Base-Base interactions energy: -784.753 where: short stacking energy: -355.164 Base-Backbone interact. energy: -1.088 local terms energy: -380.796194 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -70.464 flat angles C4'-P-C4' energy: -75.120 flat angles P-C4'-P energy: -53.397 tors. eta vs tors. theta energy: -109.207 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1071.906875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.906875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.545331 (E_RNA) where: Base-Base interactions energy: -738.105 where: short stacking energy: -327.454 Base-Backbone interact. energy: -0.365 local terms energy: -338.075402 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -98.005 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1085.012808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.012808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.921896 (E_RNA) where: Base-Base interactions energy: -752.728 where: short stacking energy: -326.232 Base-Backbone interact. energy: -0.520 local terms energy: -334.674089 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -101.418 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -946.661383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.661383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.219187 (E_RNA) where: Base-Base interactions energy: -656.580 where: short stacking energy: -293.127 Base-Backbone interact. energy: -1.240 local terms energy: -308.398704 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -55.659 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: 19.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -856.675230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.675230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.232076 (E_RNA) where: Base-Base interactions energy: -593.359 where: short stacking energy: -244.303 Base-Backbone interact. energy: -0.897 local terms energy: -273.975475 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -65.159 Dist. restrs. and SS energy: 11.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1260.291861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.291861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.981031 (E_RNA) where: Base-Base interactions energy: -865.064 where: short stacking energy: -374.494 Base-Backbone interact. energy: -0.492 local terms energy: -397.424662 where: bonds (distance) C4'-P energy: -77.862 bonds (distance) P-C4' energy: -78.245 flat angles C4'-P-C4' energy: -72.336 flat angles P-C4'-P energy: -59.623 tors. eta vs tors. theta energy: -109.359 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1247.657821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.657821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.854957 (E_RNA) where: Base-Base interactions energy: -847.714 where: short stacking energy: -384.844 Base-Backbone interact. energy: -0.235 local terms energy: -401.906744 where: bonds (distance) C4'-P energy: -71.052 bonds (distance) P-C4' energy: -74.066 flat angles C4'-P-C4' energy: -84.951 flat angles P-C4'-P energy: -56.978 tors. eta vs tors. theta energy: -114.860 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1226.449307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.449307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.356170 (E_RNA) where: Base-Base interactions energy: -832.225 where: short stacking energy: -376.923 Base-Backbone interact. energy: -0.590 local terms energy: -395.541216 where: bonds (distance) C4'-P energy: -73.910 bonds (distance) P-C4' energy: -62.988 flat angles C4'-P-C4' energy: -84.841 flat angles P-C4'-P energy: -54.226 tors. eta vs tors. theta energy: -119.575 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1201.273463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.273463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.334394 (E_RNA) where: Base-Base interactions energy: -807.547 where: short stacking energy: -352.537 Base-Backbone interact. energy: 1.646 local terms energy: -398.433141 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -78.302 flat angles C4'-P-C4' energy: -90.045 flat angles P-C4'-P energy: -56.086 tors. eta vs tors. theta energy: -105.006 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1193.450438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.450438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.886278 (E_RNA) where: Base-Base interactions energy: -816.602 where: short stacking energy: -363.000 Base-Backbone interact. energy: -0.307 local terms energy: -377.977203 where: bonds (distance) C4'-P energy: -68.037 bonds (distance) P-C4' energy: -67.056 flat angles C4'-P-C4' energy: -78.521 flat angles P-C4'-P energy: -57.172 tors. eta vs tors. theta energy: -107.191 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1152.605963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.605963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.334497 (E_RNA) where: Base-Base interactions energy: -782.051 where: short stacking energy: -333.111 Base-Backbone interact. energy: -0.548 local terms energy: -372.735013 where: bonds (distance) C4'-P energy: -70.085 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -82.783 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -102.151 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1058.858560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.858560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.559271 (E_RNA) where: Base-Base interactions energy: -746.823 where: short stacking energy: -318.884 Base-Backbone interact. energy: -0.870 local terms energy: -314.866466 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -80.514 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -78.619 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1057.250119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.250119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.027736 (E_RNA) where: Base-Base interactions energy: -734.590 where: short stacking energy: -321.339 Base-Backbone interact. energy: -1.276 local terms energy: -329.161725 where: bonds (distance) C4'-P energy: -66.727 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -77.200 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -89.237 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -933.683070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.683070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.611896 (E_RNA) where: Base-Base interactions energy: -644.854 where: short stacking energy: -280.853 Base-Backbone interact. energy: -1.143 local terms energy: -294.614695 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: 6.929 (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: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -871.123658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.123658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.931962 (E_RNA) where: Base-Base interactions energy: -590.633 where: short stacking energy: -253.155 Base-Backbone interact. energy: -0.327 local terms energy: -290.971603 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -68.471 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1266.375895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.375895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.412132 (E_RNA) where: Base-Base interactions energy: -869.991 where: short stacking energy: -386.827 Base-Backbone interact. energy: -0.342 local terms energy: -399.078735 where: bonds (distance) C4'-P energy: -70.683 bonds (distance) P-C4' energy: -72.479 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -61.363 tors. eta vs tors. theta energy: -114.194 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1250.610143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.610143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.759001 (E_RNA) where: Base-Base interactions energy: -839.342 where: short stacking energy: -378.486 Base-Backbone interact. energy: -1.194 local terms energy: -413.223025 where: bonds (distance) C4'-P energy: -78.660 bonds (distance) P-C4' energy: -69.107 flat angles C4'-P-C4' energy: -83.758 flat angles P-C4'-P energy: -64.721 tors. eta vs tors. theta energy: -116.977 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1254.093639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.093639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.353947 (E_RNA) where: Base-Base interactions energy: -855.181 where: short stacking energy: -378.364 Base-Backbone interact. energy: -0.652 local terms energy: -401.521015 where: bonds (distance) C4'-P energy: -76.646 bonds (distance) P-C4' energy: -69.626 flat angles C4'-P-C4' energy: -88.146 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -114.185 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1216.410818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.410818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.029212 (E_RNA) where: Base-Base interactions energy: -816.730 where: short stacking energy: -352.574 Base-Backbone interact. energy: -0.653 local terms energy: -401.646129 where: bonds (distance) C4'-P energy: -72.041 bonds (distance) P-C4' energy: -76.798 flat angles C4'-P-C4' energy: -88.196 flat angles P-C4'-P energy: -57.212 tors. eta vs tors. theta energy: -107.399 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1174.687402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.687402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.430181 (E_RNA) where: Base-Base interactions energy: -816.709 where: short stacking energy: -356.477 Base-Backbone interact. energy: -2.646 local terms energy: -357.075130 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -64.678 flat angles C4'-P-C4' energy: -75.913 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -107.962 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1147.863123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.863123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.574774 (E_RNA) where: Base-Base interactions energy: -796.418 where: short stacking energy: -330.852 Base-Backbone interact. energy: -0.649 local terms energy: -354.508067 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -80.826 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -100.002 Dist. restrs. and SS energy: 3.712 (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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1089.709805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.709805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.764345 (E_RNA) where: Base-Base interactions energy: -744.209 where: short stacking energy: -336.798 Base-Backbone interact. energy: -2.397 local terms energy: -345.159086 where: bonds (distance) C4'-P energy: -61.587 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -73.331 flat angles P-C4'-P energy: -57.491 tors. eta vs tors. theta energy: -100.486 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1067.566160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.566160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.251968 (E_RNA) where: Base-Base interactions energy: -722.251 where: short stacking energy: -307.120 Base-Backbone interact. energy: -0.623 local terms energy: -348.378424 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -99.286 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -915.368975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.368975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.141321 (E_RNA) where: Base-Base interactions energy: -630.000 where: short stacking energy: -251.713 Base-Backbone interact. energy: -0.222 local terms energy: -288.918896 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -71.308 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -67.542 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -876.421263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.421263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.099355 (E_RNA) where: Base-Base interactions energy: -586.115 where: short stacking energy: -245.651 Base-Backbone interact. energy: -1.316 local terms energy: -301.668280 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -68.721 Dist. restrs. and SS energy: 12.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1274.031203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.031203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.782080 (E_RNA) where: Base-Base interactions energy: -864.100 where: short stacking energy: -389.576 Base-Backbone interact. energy: -1.469 local terms energy: -411.213150 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -74.766 flat angles C4'-P-C4' energy: -84.959 flat angles P-C4'-P energy: -65.560 tors. eta vs tors. theta energy: -124.836 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1257.392092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.392092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.790546 (E_RNA) where: Base-Base interactions energy: -844.141 where: short stacking energy: -378.473 Base-Backbone interact. energy: -0.780 local terms energy: -413.870175 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -72.339 flat angles C4'-P-C4' energy: -91.974 flat angles P-C4'-P energy: -67.393 tors. eta vs tors. theta energy: -115.096 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1223.741819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.741819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.341061 (E_RNA) where: Base-Base interactions energy: -821.444 where: short stacking energy: -382.000 Base-Backbone interact. energy: -0.200 local terms energy: -404.696709 where: bonds (distance) C4'-P energy: -69.364 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -87.105 flat angles P-C4'-P energy: -62.934 tors. eta vs tors. theta energy: -118.834 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1213.749061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.749061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.489918 (E_RNA) where: Base-Base interactions energy: -831.158 where: short stacking energy: -385.579 Base-Backbone interact. energy: -1.370 local terms energy: -382.962491 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -69.188 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -59.771 tors. eta vs tors. theta energy: -118.413 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1181.904116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.904116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.587562 (E_RNA) where: Base-Base interactions energy: -805.470 where: short stacking energy: -348.723 Base-Backbone interact. energy: -1.911 local terms energy: -376.206252 where: bonds (distance) C4'-P energy: -75.499 bonds (distance) P-C4' energy: -67.875 flat angles C4'-P-C4' energy: -78.970 flat angles P-C4'-P energy: -49.775 tors. eta vs tors. theta energy: -104.087 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1154.465460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.465460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.185390 (E_RNA) where: Base-Base interactions energy: -805.534 where: short stacking energy: -359.716 Base-Backbone interact. energy: -0.540 local terms energy: -351.110670 where: bonds (distance) C4'-P energy: -73.692 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -70.432 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -104.788 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1116.872584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.872584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.944966 (E_RNA) where: Base-Base interactions energy: -770.473 where: short stacking energy: -325.147 Base-Backbone interact. energy: -0.145 local terms energy: -349.327044 where: bonds (distance) C4'-P energy: -65.474 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -98.130 Dist. restrs. and SS energy: 3.072 (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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1059.340342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.340342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.429017 (E_RNA) where: Base-Base interactions energy: -731.704 where: short stacking energy: -316.424 Base-Backbone interact. energy: -3.296 local terms energy: -326.428970 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -915.628547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.628547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.686754 (E_RNA) where: Base-Base interactions energy: -648.723 where: short stacking energy: -249.904 Base-Backbone interact. energy: -0.209 local terms energy: -271.754583 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -70.266 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -908.176603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.176603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.995885 (E_RNA) where: Base-Base interactions energy: -644.610 where: short stacking energy: -278.926 Base-Backbone interact. energy: 0.820 local terms energy: -271.206015 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1288.025712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.025712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.131260 (E_RNA) where: Base-Base interactions energy: -876.992 where: short stacking energy: -382.772 Base-Backbone interact. energy: -1.462 local terms energy: -411.676998 where: bonds (distance) C4'-P energy: -72.714 bonds (distance) P-C4' energy: -78.650 flat angles C4'-P-C4' energy: -85.007 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -120.494 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1259.352889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.352889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.707039 (E_RNA) where: Base-Base interactions energy: -859.503 where: short stacking energy: -379.832 Base-Backbone interact. energy: -1.304 local terms energy: -400.900027 where: bonds (distance) C4'-P energy: -69.496 bonds (distance) P-C4' energy: -75.659 flat angles C4'-P-C4' energy: -85.121 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -115.694 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1237.739344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.739344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.150387 (E_RNA) where: Base-Base interactions energy: -845.634 where: short stacking energy: -391.874 Base-Backbone interact. energy: -0.788 local terms energy: -394.727970 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -73.654 flat angles C4'-P-C4' energy: -85.038 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -116.797 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1213.649650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.649650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.425152 (E_RNA) where: Base-Base interactions energy: -824.490 where: short stacking energy: -345.438 Base-Backbone interact. energy: -1.835 local terms energy: -390.100875 where: bonds (distance) C4'-P energy: -77.147 bonds (distance) P-C4' energy: -73.156 flat angles C4'-P-C4' energy: -73.284 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -118.439 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1182.546932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.546932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.234300 (E_RNA) where: Base-Base interactions energy: -824.215 where: short stacking energy: -389.891 Base-Backbone interact. energy: 0.729 local terms energy: -361.747819 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -70.857 flat angles C4'-P-C4' energy: -75.133 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -112.238 Dist. restrs. and SS energy: 2.687 (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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1154.990530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.990530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.711537 (E_RNA) where: Base-Base interactions energy: -798.246 where: short stacking energy: -336.311 Base-Backbone interact. energy: 0.472 local terms energy: -359.937469 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -70.873 flat angles C4'-P-C4' energy: -73.842 flat angles P-C4'-P energy: -61.174 tors. eta vs tors. theta energy: -104.003 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1119.677924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.677924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.254566 (E_RNA) where: Base-Base interactions energy: -795.030 where: short stacking energy: -322.148 Base-Backbone interact. energy: -0.580 local terms energy: -328.645017 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -94.841 Dist. restrs. and SS energy: 4.577 (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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1045.220678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.220678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.904147 (E_RNA) where: Base-Base interactions energy: -722.965 where: short stacking energy: -308.684 Base-Backbone interact. energy: -1.367 local terms energy: -323.572207 where: bonds (distance) C4'-P energy: -62.284 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -91.885 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -920.601896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.601896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.284314 (E_RNA) where: Base-Base interactions energy: -614.145 where: short stacking energy: -259.122 Base-Backbone interact. energy: 1.580 local terms energy: -315.719813 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -73.240 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -71.341 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -852.918150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.918150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.157281 (E_RNA) where: Base-Base interactions energy: -572.307 where: short stacking energy: -234.727 Base-Backbone interact. energy: 2.216 local terms energy: -293.066499 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1277.140239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.140239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.165641 (E_RNA) where: Base-Base interactions energy: -872.759 where: short stacking energy: -387.067 Base-Backbone interact. energy: -0.134 local terms energy: -406.272091 where: bonds (distance) C4'-P energy: -68.236 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -86.713 flat angles P-C4'-P energy: -61.521 tors. eta vs tors. theta energy: -116.635 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1258.857497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.857497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.607378 (E_RNA) where: Base-Base interactions energy: -867.597 where: short stacking energy: -380.189 Base-Backbone interact. energy: 1.173 local terms energy: -394.183981 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -84.239 flat angles P-C4'-P energy: -59.037 tors. eta vs tors. theta energy: -115.267 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1223.984238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.984238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.692161 (E_RNA) where: Base-Base interactions energy: -826.240 where: short stacking energy: -371.493 Base-Backbone interact. energy: -0.089 local terms energy: -400.362939 where: bonds (distance) C4'-P energy: -75.086 bonds (distance) P-C4' energy: -68.390 flat angles C4'-P-C4' energy: -78.357 flat angles P-C4'-P energy: -60.601 tors. eta vs tors. theta energy: -117.929 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1209.807726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.807726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.842475 (E_RNA) where: Base-Base interactions energy: -833.197 where: short stacking energy: -373.162 Base-Backbone interact. energy: -0.963 local terms energy: -377.683205 where: bonds (distance) C4'-P energy: -78.363 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -84.637 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -107.377 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1185.219885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.219885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.972011 (E_RNA) where: Base-Base interactions energy: -800.870 where: short stacking energy: -350.435 Base-Backbone interact. energy: -0.751 local terms energy: -385.350811 where: bonds (distance) C4'-P energy: -67.478 bonds (distance) P-C4' energy: -67.206 flat angles C4'-P-C4' energy: -80.836 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -112.500 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1190.039788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.039788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.202746 (E_RNA) where: Base-Base interactions energy: -803.752 where: short stacking energy: -361.584 Base-Backbone interact. energy: -1.175 local terms energy: -386.275807 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -85.170 flat angles P-C4'-P energy: -64.861 tors. eta vs tors. theta energy: -116.880 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1082.457631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.457631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.613727 (E_RNA) where: Base-Base interactions energy: -756.707 where: short stacking energy: -321.302 Base-Backbone interact. energy: 0.709 local terms energy: -329.615683 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -83.966 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1104.792165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.792165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.844082 (E_RNA) where: Base-Base interactions energy: -769.647 where: short stacking energy: -343.560 Base-Backbone interact. energy: -0.946 local terms energy: -336.251396 where: bonds (distance) C4'-P energy: -70.233 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -73.562 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -101.679 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -915.281525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.281525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.258550 (E_RNA) where: Base-Base interactions energy: -623.874 where: short stacking energy: -264.232 Base-Backbone interact. energy: -1.375 local terms energy: -296.009216 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -73.190 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -883.447161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.447161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.811934 (E_RNA) where: Base-Base interactions energy: -601.801 where: short stacking energy: -235.230 Base-Backbone interact. energy: -0.585 local terms energy: -291.425632 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -72.142 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1275.789741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.789741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.393669 (E_RNA) where: Base-Base interactions energy: -868.833 where: short stacking energy: -384.421 Base-Backbone interact. energy: -0.315 local terms energy: -410.245508 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -79.294 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -58.704 tors. eta vs tors. theta energy: -115.394 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1250.550854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.550854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.610512 (E_RNA) where: Base-Base interactions energy: -852.283 where: short stacking energy: -374.526 Base-Backbone interact. energy: 0.572 local terms energy: -401.899064 where: bonds (distance) C4'-P energy: -68.192 bonds (distance) P-C4' energy: -81.032 flat angles C4'-P-C4' energy: -78.730 flat angles P-C4'-P energy: -58.735 tors. eta vs tors. theta energy: -115.210 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1243.317133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.317133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.185034 (E_RNA) where: Base-Base interactions energy: -843.567 where: short stacking energy: -388.546 Base-Backbone interact. energy: -0.792 local terms energy: -401.826159 where: bonds (distance) C4'-P energy: -70.676 bonds (distance) P-C4' energy: -81.177 flat angles C4'-P-C4' energy: -76.261 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -121.795 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1200.610026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.723318 (E_RNA) where: Base-Base interactions energy: -817.014 where: short stacking energy: -362.394 Base-Backbone interact. energy: -0.619 local terms energy: -386.090281 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -72.131 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -112.732 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1191.883536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.883536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.559278 (E_RNA) where: Base-Base interactions energy: -817.439 where: short stacking energy: -363.735 Base-Backbone interact. energy: -0.904 local terms energy: -376.215903 where: bonds (distance) C4'-P energy: -67.223 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -120.175 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1159.061658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.061658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.903209 (E_RNA) where: Base-Base interactions energy: -793.303 where: short stacking energy: -338.845 Base-Backbone interact. energy: -1.999 local terms energy: -367.601546 where: bonds (distance) C4'-P energy: -63.640 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -82.613 flat angles P-C4'-P energy: -59.648 tors. eta vs tors. theta energy: -103.592 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1095.039762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.039762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.755713 (E_RNA) where: Base-Base interactions energy: -752.330 where: short stacking energy: -322.137 Base-Backbone interact. energy: 0.782 local terms energy: -346.207571 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -75.557 flat angles P-C4'-P energy: -55.939 tors. eta vs tors. theta energy: -97.188 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1082.121998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.121998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.273841 (E_RNA) where: Base-Base interactions energy: -743.038 where: short stacking energy: -320.293 Base-Backbone interact. energy: -0.232 local terms energy: -344.003703 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -102.290 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -960.102621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.102621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.196021 (E_RNA) where: Base-Base interactions energy: -664.705 where: short stacking energy: -280.595 Base-Backbone interact. energy: 0.425 local terms energy: -300.915559 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -63.336 flat angles C4'-P-C4' energy: -70.349 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -83.513 Dist. restrs. and SS energy: 5.093 (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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -917.424465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.424465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.069571 (E_RNA) where: Base-Base interactions energy: -642.225 where: short stacking energy: -259.736 Base-Backbone interact. energy: -0.006 local terms energy: -283.838652 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -71.232 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: 8.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1260.231803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.231803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.275103 (E_RNA) where: Base-Base interactions energy: -864.974 where: short stacking energy: -398.839 Base-Backbone interact. energy: -2.736 local terms energy: -395.564906 where: bonds (distance) C4'-P energy: -77.727 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -77.610 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -118.186 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1249.873803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.873803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.163394 (E_RNA) where: Base-Base interactions energy: -853.647 where: short stacking energy: -381.779 Base-Backbone interact. energy: -0.228 local terms energy: -398.288513 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -73.694 flat angles C4'-P-C4' energy: -79.805 flat angles P-C4'-P energy: -66.673 tors. eta vs tors. theta energy: -109.969 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1226.857048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.857048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.861279 (E_RNA) where: Base-Base interactions energy: -830.603 where: short stacking energy: -357.161 Base-Backbone interact. energy: -1.709 local terms energy: -398.549238 where: bonds (distance) C4'-P energy: -70.809 bonds (distance) P-C4' energy: -72.464 flat angles C4'-P-C4' energy: -78.015 flat angles P-C4'-P energy: -59.577 tors. eta vs tors. theta energy: -117.685 Dist. restrs. and SS energy: 4.004 (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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1203.192743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.192743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.658519 (E_RNA) where: Base-Base interactions energy: -828.106 where: short stacking energy: -375.053 Base-Backbone interact. energy: -0.769 local terms energy: -376.783709 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -60.560 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -113.852 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1158.947602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.947602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.775354 (E_RNA) where: Base-Base interactions energy: -784.759 where: short stacking energy: -352.808 Base-Backbone interact. energy: -0.847 local terms energy: -376.169122 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -80.108 flat angles P-C4'-P energy: -63.572 tors. eta vs tors. theta energy: -104.971 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1157.856068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.856068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.591144 (E_RNA) where: Base-Base interactions energy: -788.653 where: short stacking energy: -348.444 Base-Backbone interact. energy: 0.195 local terms energy: -372.132921 where: bonds (distance) C4'-P energy: -68.408 bonds (distance) P-C4' energy: -72.688 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -108.637 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1077.254723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.254723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.056683 (E_RNA) where: Base-Base interactions energy: -753.450 where: short stacking energy: -320.422 Base-Backbone interact. energy: 4.244 local terms energy: -331.850613 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -82.374 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -95.977 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1055.128282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.128282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.547362 (E_RNA) where: Base-Base interactions energy: -709.862 where: short stacking energy: -316.496 Base-Backbone interact. energy: -1.355 local terms energy: -347.330611 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -71.987 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -102.309 Dist. restrs. and SS energy: 3.419 (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: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -974.085134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.085134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.596320 (E_RNA) where: Base-Base interactions energy: -677.754 where: short stacking energy: -296.716 Base-Backbone interact. energy: -0.732 local terms energy: -306.110357 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: 10.511 (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: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -923.492938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.492938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.820041 (E_RNA) where: Base-Base interactions energy: -618.778 where: short stacking energy: -274.989 Base-Backbone interact. energy: -1.427 local terms energy: -310.615404 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -60.825 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -51.604 tors. eta vs tors. theta energy: -78.105 Dist. restrs. and SS energy: 7.327 (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: 396 Temperature: 0.900000 Total energy: -1268.366857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.366857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.568570 (E_RNA) where: Base-Base interactions energy: -860.999 where: short stacking energy: -390.849 Base-Backbone interact. energy: -1.619 local terms energy: -408.950310 where: bonds (distance) C4'-P energy: -75.815 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -83.504 flat angles P-C4'-P energy: -60.242 tors. eta vs tors. theta energy: -112.715 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1256.332853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.332853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.518878 (E_RNA) where: Base-Base interactions energy: -855.065 where: short stacking energy: -384.802 Base-Backbone interact. energy: -2.472 local terms energy: -400.981795 where: bonds (distance) C4'-P energy: -75.021 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -85.291 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -119.803 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1227.078710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.078710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.703144 (E_RNA) where: Base-Base interactions energy: -822.499 where: short stacking energy: -368.974 Base-Backbone interact. energy: -0.124 local terms energy: -406.080178 where: bonds (distance) C4'-P energy: -74.974 bonds (distance) P-C4' energy: -72.733 flat angles C4'-P-C4' energy: -80.794 flat angles P-C4'-P energy: -60.479 tors. eta vs tors. theta energy: -117.102 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1200.775605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.775605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.420256 (E_RNA) where: Base-Base interactions energy: -823.283 where: short stacking energy: -373.254 Base-Backbone interact. energy: 0.078 local terms energy: -380.216098 where: bonds (distance) C4'-P energy: -67.151 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -84.466 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -110.499 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1175.114962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.114962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.429461 (E_RNA) where: Base-Base interactions energy: -797.977 where: short stacking energy: -360.790 Base-Backbone interact. energy: -1.904 local terms energy: -377.548705 where: bonds (distance) C4'-P energy: -66.774 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -84.029 flat angles P-C4'-P energy: -56.945 tors. eta vs tors. theta energy: -106.020 Dist. restrs. and SS energy: 2.314 (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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1151.342631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.342631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.568438 (E_RNA) where: Base-Base interactions energy: -803.321 where: short stacking energy: -347.641 Base-Backbone interact. energy: 0.611 local terms energy: -351.858374 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -72.257 flat angles C4'-P-C4' energy: -71.507 flat angles P-C4'-P energy: -52.602 tors. eta vs tors. theta energy: -110.593 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1103.469536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.469536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.476702 (E_RNA) where: Base-Base interactions energy: -770.460 where: short stacking energy: -334.519 Base-Backbone interact. energy: 1.929 local terms energy: -336.945634 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -77.981 flat angles P-C4'-P energy: -52.986 tors. eta vs tors. theta energy: -90.988 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1028.222868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.222868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.831872 (E_RNA) where: Base-Base interactions energy: -703.749 where: short stacking energy: -292.304 Base-Backbone interact. energy: 0.199 local terms energy: -331.281938 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -79.543 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -96.589 Dist. restrs. and SS energy: 6.609 (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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -969.425542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.425542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.543016 (E_RNA) where: Base-Base interactions energy: -683.359 where: short stacking energy: -279.603 Base-Backbone interact. energy: 0.700 local terms energy: -293.883483 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -75.819 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -80.963 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -909.801078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.801078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.849624 (E_RNA) where: Base-Base interactions energy: -633.751 where: short stacking energy: -277.687 Base-Backbone interact. energy: -0.473 local terms energy: -287.624982 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -72.918 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1283.635649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.635649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.818096 (E_RNA) where: Base-Base interactions energy: -861.648 where: short stacking energy: -395.468 Base-Backbone interact. energy: -1.703 local terms energy: -423.466868 where: bonds (distance) C4'-P energy: -81.337 bonds (distance) P-C4' energy: -73.984 flat angles C4'-P-C4' energy: -86.105 flat angles P-C4'-P energy: -64.090 tors. eta vs tors. theta energy: -117.952 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1235.090049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.090049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.540962 (E_RNA) where: Base-Base interactions energy: -833.689 where: short stacking energy: -374.685 Base-Backbone interact. energy: 0.103 local terms energy: -403.955011 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -79.499 flat angles C4'-P-C4' energy: -88.456 flat angles P-C4'-P energy: -58.947 tors. eta vs tors. theta energy: -109.686 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1234.820997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.820997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.327979 (E_RNA) where: Base-Base interactions energy: -838.903 where: short stacking energy: -378.885 Base-Backbone interact. energy: -0.997 local terms energy: -397.428344 where: bonds (distance) C4'-P energy: -73.777 bonds (distance) P-C4' energy: -70.691 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -115.395 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1207.385671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.385671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.828355 (E_RNA) where: Base-Base interactions energy: -803.923 where: short stacking energy: -363.286 Base-Backbone interact. energy: -1.439 local terms energy: -405.465606 where: bonds (distance) C4'-P energy: -80.275 bonds (distance) P-C4' energy: -68.112 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -57.281 tors. eta vs tors. theta energy: -118.249 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1173.108410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.108410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.825253 (E_RNA) where: Base-Base interactions energy: -797.979 where: short stacking energy: -343.303 Base-Backbone interact. energy: -0.732 local terms energy: -377.114794 where: bonds (distance) C4'-P energy: -71.435 bonds (distance) P-C4' energy: -70.052 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -51.048 tors. eta vs tors. theta energy: -110.852 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1158.418423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.418423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.806291 (E_RNA) where: Base-Base interactions energy: -810.912 where: short stacking energy: -363.991 Base-Backbone interact. energy: -1.840 local terms energy: -349.053698 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -112.585 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1130.267819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.267819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.749785 (E_RNA) where: Base-Base interactions energy: -779.558 where: short stacking energy: -342.849 Base-Backbone interact. energy: -0.809 local terms energy: -352.382859 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -73.459 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -106.504 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -983.440354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.440354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.313548 (E_RNA) where: Base-Base interactions energy: -662.933 where: short stacking energy: -283.615 Base-Backbone interact. energy: 1.411 local terms energy: -326.791487 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -64.772 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -86.743 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1054.759377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.759377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.608435 (E_RNA) where: Base-Base interactions energy: -728.848 where: short stacking energy: -321.077 Base-Backbone interact. energy: -1.771 local terms energy: -326.989289 where: bonds (distance) C4'-P energy: -65.961 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -91.899 Dist. restrs. and SS energy: 2.849 (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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -853.413222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.413222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.907670 (E_RNA) where: Base-Base interactions energy: -605.139 where: short stacking energy: -258.881 Base-Backbone interact. energy: -0.578 local terms energy: -262.190914 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: 14.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1264.515132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.515132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.083528 (E_RNA) where: Base-Base interactions energy: -869.381 where: short stacking energy: -398.145 Base-Backbone interact. energy: -0.541 local terms energy: -396.162078 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -89.106 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -119.476 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1253.399570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.399570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.279612 (E_RNA) where: Base-Base interactions energy: -870.633 where: short stacking energy: -382.747 Base-Backbone interact. energy: -0.485 local terms energy: -385.161450 where: bonds (distance) C4'-P energy: -67.352 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -77.089 flat angles P-C4'-P energy: -60.661 tors. eta vs tors. theta energy: -116.725 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1228.440152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.440152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.876359 (E_RNA) where: Base-Base interactions energy: -829.288 where: short stacking energy: -372.369 Base-Backbone interact. energy: 2.232 local terms energy: -403.820828 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -71.752 flat angles C4'-P-C4' energy: -82.175 flat angles P-C4'-P energy: -58.874 tors. eta vs tors. theta energy: -118.499 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1184.857186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.857186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.015087 (E_RNA) where: Base-Base interactions energy: -801.205 where: short stacking energy: -363.589 Base-Backbone interact. energy: 0.393 local terms energy: -387.202976 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -78.739 flat angles C4'-P-C4' energy: -82.843 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -115.205 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1190.869143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.869143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.604542 (E_RNA) where: Base-Base interactions energy: -801.455 where: short stacking energy: -361.943 Base-Backbone interact. energy: -0.697 local terms energy: -390.452672 where: bonds (distance) C4'-P energy: -69.592 bonds (distance) P-C4' energy: -70.518 flat angles C4'-P-C4' energy: -88.132 flat angles P-C4'-P energy: -56.275 tors. eta vs tors. theta energy: -105.936 Dist. restrs. and SS energy: 1.735 (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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1156.285448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.285448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.805724 (E_RNA) where: Base-Base interactions energy: -786.282 where: short stacking energy: -340.082 Base-Backbone interact. energy: 0.233 local terms energy: -372.756399 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -65.062 flat angles C4'-P-C4' energy: -86.781 flat angles P-C4'-P energy: -54.528 tors. eta vs tors. theta energy: -104.117 Dist. restrs. and SS energy: 2.520 (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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1129.074733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.074733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.938455 (E_RNA) where: Base-Base interactions energy: -778.985 where: short stacking energy: -336.728 Base-Backbone interact. energy: -0.458 local terms energy: -351.495041 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -75.629 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -109.028 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1000.749974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.749974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.095376 (E_RNA) where: Base-Base interactions energy: -707.359 where: short stacking energy: -302.892 Base-Backbone interact. energy: -1.202 local terms energy: -297.535132 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -93.367 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -980.090589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.090589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.370982 (E_RNA) where: Base-Base interactions energy: -701.678 where: short stacking energy: -301.338 Base-Backbone interact. energy: 0.351 local terms energy: -282.044119 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -63.365 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -90.253 Dist. restrs. and SS energy: 3.280 (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: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -828.032858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.032858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.070084 (E_RNA) where: Base-Base interactions energy: -544.794 where: short stacking energy: -230.624 Base-Backbone interact. energy: -2.406 local terms energy: -294.870139 where: bonds (distance) C4'-P energy: -65.837 bonds (distance) P-C4' energy: -68.325 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: 14.037 (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: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1267.500521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.500521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.045634 (E_RNA) where: Base-Base interactions energy: -868.571 where: short stacking energy: -379.394 Base-Backbone interact. energy: 0.212 local terms energy: -401.686190 where: bonds (distance) C4'-P energy: -68.838 bonds (distance) P-C4' energy: -71.708 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -64.463 tors. eta vs tors. theta energy: -115.086 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1271.634891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.634891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.409370 (E_RNA) where: Base-Base interactions energy: -869.222 where: short stacking energy: -402.853 Base-Backbone interact. energy: -0.258 local terms energy: -403.928743 where: bonds (distance) C4'-P energy: -67.007 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -90.154 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -124.562 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1218.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.262465 (E_RNA) where: Base-Base interactions energy: -827.590 where: short stacking energy: -364.473 Base-Backbone interact. energy: -0.717 local terms energy: -392.955580 where: bonds (distance) C4'-P energy: -78.621 bonds (distance) P-C4' energy: -66.767 flat angles C4'-P-C4' energy: -76.804 flat angles P-C4'-P energy: -58.082 tors. eta vs tors. theta energy: -112.682 Dist. restrs. and SS energy: 3.135 (S_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: 399 Temperature: 1.050000 Total energy: -1196.354925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.354925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.665385 (E_RNA) where: Base-Base interactions energy: -812.847 where: short stacking energy: -384.179 Base-Backbone interact. energy: 0.233 local terms energy: -386.050754 where: bonds (distance) C4'-P energy: -68.306 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -121.799 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1176.627209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.627209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.893715 (E_RNA) where: Base-Base interactions energy: -804.510 where: short stacking energy: -358.885 Base-Backbone interact. energy: -0.001 local terms energy: -374.382570 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -68.937 flat angles C4'-P-C4' energy: -70.524 flat angles P-C4'-P energy: -59.232 tors. eta vs tors. theta energy: -110.175 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1158.041865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.041865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.809875 (E_RNA) where: Base-Base interactions energy: -770.453 where: short stacking energy: -348.943 Base-Backbone interact. energy: -0.825 local terms energy: -388.531601 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -77.286 flat angles C4'-P-C4' energy: -82.477 flat angles P-C4'-P energy: -56.328 tors. eta vs tors. theta energy: -100.945 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1124.230780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.230780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.760824 (E_RNA) where: Base-Base interactions energy: -770.632 where: short stacking energy: -337.711 Base-Backbone interact. energy: -0.538 local terms energy: -354.590782 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -77.566 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -105.961 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1026.863632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.863632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.268268 (E_RNA) where: Base-Base interactions energy: -695.320 where: short stacking energy: -287.525 Base-Backbone interact. energy: -0.879 local terms energy: -333.069337 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -69.910 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -93.372 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -944.098981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.098981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.398776 (E_RNA) where: Base-Base interactions energy: -663.894 where: short stacking energy: -275.767 Base-Backbone interact. energy: -1.080 local terms energy: -287.425001 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -68.140 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -76.145 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -881.006602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.006602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.776708 (E_RNA) where: Base-Base interactions energy: -603.676 where: short stacking energy: -272.475 Base-Backbone interact. energy: -0.905 local terms energy: -288.196242 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: 11.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1282.427579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.427579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.754990 (E_RNA) where: Base-Base interactions energy: -868.405 where: short stacking energy: -395.942 Base-Backbone interact. energy: -1.487 local terms energy: -415.862617 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -78.887 flat angles C4'-P-C4' energy: -85.009 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -121.155 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1250.475587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.475587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.052020 (E_RNA) where: Base-Base interactions energy: -858.719 where: short stacking energy: -388.207 Base-Backbone interact. energy: -0.819 local terms energy: -392.514062 where: bonds (distance) C4'-P energy: -78.422 bonds (distance) P-C4' energy: -72.800 flat angles C4'-P-C4' energy: -84.530 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -114.288 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1239.814571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.814571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.440141 (E_RNA) where: Base-Base interactions energy: -856.083 where: short stacking energy: -383.893 Base-Backbone interact. energy: -0.474 local terms energy: -385.883141 where: bonds (distance) C4'-P energy: -75.339 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -112.573 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1210.676361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.676361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.954233 (E_RNA) where: Base-Base interactions energy: -827.624 where: short stacking energy: -365.701 Base-Backbone interact. energy: -1.600 local terms energy: -382.729604 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -79.985 flat angles C4'-P-C4' energy: -73.964 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -111.311 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1175.498844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.498844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.536769 (E_RNA) where: Base-Base interactions energy: -798.584 where: short stacking energy: -360.876 Base-Backbone interact. energy: -0.485 local terms energy: -379.467435 where: bonds (distance) C4'-P energy: -74.346 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -72.153 flat angles P-C4'-P energy: -51.155 tors. eta vs tors. theta energy: -111.135 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1170.690523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.690523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.902410 (E_RNA) where: Base-Base interactions energy: -817.294 where: short stacking energy: -360.045 Base-Backbone interact. energy: -0.747 local terms energy: -354.861743 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -54.975 tors. eta vs tors. theta energy: -107.731 Dist. restrs. and SS energy: 2.212 (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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1148.205140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.205140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.736941 (E_RNA) where: Base-Base interactions energy: -794.682 where: short stacking energy: -356.051 Base-Backbone interact. energy: -1.541 local terms energy: -353.513480 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -110.581 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1040.578597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.578597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.099884 (E_RNA) where: Base-Base interactions energy: -727.704 where: short stacking energy: -312.758 Base-Backbone interact. energy: 1.394 local terms energy: -319.790150 where: bonds (distance) C4'-P energy: -62.833 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -54.881 tors. eta vs tors. theta energy: -83.669 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -938.836337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.836337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.808742 (E_RNA) where: Base-Base interactions energy: -649.024 where: short stacking energy: -275.412 Base-Backbone interact. energy: -1.475 local terms energy: -295.310288 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -855.430120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.430120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.606586 (E_RNA) where: Base-Base interactions energy: -578.124 where: short stacking energy: -243.827 Base-Backbone interact. energy: -0.918 local terms energy: -288.564546 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -73.406 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -70.319 Dist. restrs. and SS energy: 12.176 (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: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1287.149559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.149559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.736269 (E_RNA) where: Base-Base interactions energy: -873.751 where: short stacking energy: -398.035 Base-Backbone interact. energy: -0.777 local terms energy: -415.208317 where: bonds (distance) C4'-P energy: -69.561 bonds (distance) P-C4' energy: -79.488 flat angles C4'-P-C4' energy: -81.304 flat angles P-C4'-P energy: -63.261 tors. eta vs tors. theta energy: -121.594 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1254.561055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.561055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.030488 (E_RNA) where: Base-Base interactions energy: -847.422 where: short stacking energy: -369.844 Base-Backbone interact. energy: 1.411 local terms energy: -411.019657 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -76.392 flat angles C4'-P-C4' energy: -87.223 flat angles P-C4'-P energy: -66.941 tors. eta vs tors. theta energy: -111.908 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1224.708268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.708268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.755514 (E_RNA) where: Base-Base interactions energy: -827.422 where: short stacking energy: -373.725 Base-Backbone interact. energy: -0.668 local terms energy: -399.666154 where: bonds (distance) C4'-P energy: -60.986 bonds (distance) P-C4' energy: -75.694 flat angles C4'-P-C4' energy: -79.121 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -121.751 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1205.708983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.708983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.121891 (E_RNA) where: Base-Base interactions energy: -829.420 where: short stacking energy: -362.771 Base-Backbone interact. energy: -1.315 local terms energy: -377.386025 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -71.175 flat angles C4'-P-C4' energy: -88.411 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -111.633 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1183.286937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.286937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.075964 (E_RNA) where: Base-Base interactions energy: -808.648 where: short stacking energy: -360.105 Base-Backbone interact. energy: -0.385 local terms energy: -377.042343 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -72.126 flat angles C4'-P-C4' energy: -80.891 flat angles P-C4'-P energy: -56.810 tors. eta vs tors. theta energy: -108.871 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1178.498360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.498360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.857385 (E_RNA) where: Base-Base interactions energy: -801.987 where: short stacking energy: -344.006 Base-Backbone interact. energy: -2.763 local terms energy: -377.107652 where: bonds (distance) C4'-P energy: -63.894 bonds (distance) P-C4' energy: -77.303 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -55.531 tors. eta vs tors. theta energy: -101.439 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1149.219317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.219317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.320843 (E_RNA) where: Base-Base interactions energy: -780.582 where: short stacking energy: -340.799 Base-Backbone interact. energy: -0.815 local terms energy: -369.924466 where: bonds (distance) C4'-P energy: -69.991 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -75.358 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -102.974 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1043.163850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.163850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.425490 (E_RNA) where: Base-Base interactions energy: -716.168 where: short stacking energy: -323.439 Base-Backbone interact. energy: -1.309 local terms energy: -332.948715 where: bonds (distance) C4'-P energy: -63.410 bonds (distance) P-C4' energy: -69.091 flat angles C4'-P-C4' energy: -74.128 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -86.402 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -923.704665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.704665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.714118 (E_RNA) where: Base-Base interactions energy: -636.553 where: short stacking energy: -267.293 Base-Backbone interact. energy: -1.704 local terms energy: -294.456584 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -66.319 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -71.549 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -884.206857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.206857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.548273 (E_RNA) where: Base-Base interactions energy: -616.631 where: short stacking energy: -241.907 Base-Backbone interact. energy: -1.048 local terms energy: -279.869872 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -63.238 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 13.341 (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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1302.543136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.543136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.653862 (E_RNA) where: Base-Base interactions energy: -889.941 where: short stacking energy: -396.254 Base-Backbone interact. energy: 0.617 local terms energy: -415.329489 where: bonds (distance) C4'-P energy: -78.458 bonds (distance) P-C4' energy: -72.613 flat angles C4'-P-C4' energy: -80.461 flat angles P-C4'-P energy: -65.615 tors. eta vs tors. theta energy: -118.183 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1247.765566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.765566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.952231 (E_RNA) where: Base-Base interactions energy: -849.657 where: short stacking energy: -379.878 Base-Backbone interact. energy: -0.285 local terms energy: -400.010867 where: bonds (distance) C4'-P energy: -75.671 bonds (distance) P-C4' energy: -69.275 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -114.449 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1232.967345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.967345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.863227 (E_RNA) where: Base-Base interactions energy: -852.032 where: short stacking energy: -377.316 Base-Backbone interact. energy: -0.544 local terms energy: -383.287361 where: bonds (distance) C4'-P energy: -70.642 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -83.707 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -115.205 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1195.425898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.425898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.836950 (E_RNA) where: Base-Base interactions energy: -824.024 where: short stacking energy: -360.266 Base-Backbone interact. energy: -0.787 local terms energy: -374.025963 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -78.301 flat angles P-C4'-P energy: -60.227 tors. eta vs tors. theta energy: -110.909 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1189.075162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.075162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.873974 (E_RNA) where: Base-Base interactions energy: -806.736 where: short stacking energy: -362.256 Base-Backbone interact. energy: -0.047 local terms energy: -386.090719 where: bonds (distance) C4'-P energy: -75.334 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -87.085 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -106.507 Dist. restrs. and SS energy: 3.799 (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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1154.820984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.820984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.904380 (E_RNA) where: Base-Base interactions energy: -802.981 where: short stacking energy: -349.259 Base-Backbone interact. energy: 0.645 local terms energy: -356.568383 where: bonds (distance) C4'-P energy: -70.985 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -107.658 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1125.016601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.016601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.176098 (E_RNA) where: Base-Base interactions energy: -785.477 where: short stacking energy: -330.752 Base-Backbone interact. energy: 0.896 local terms energy: -342.595001 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -106.453 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1030.123623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.123623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.131245 (E_RNA) where: Base-Base interactions energy: -731.303 where: short stacking energy: -315.491 Base-Backbone interact. energy: 0.040 local terms energy: -303.868063 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -94.216 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -963.080848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.080848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.879014 (E_RNA) where: Base-Base interactions energy: -670.471 where: short stacking energy: -276.755 Base-Backbone interact. energy: 0.552 local terms energy: -299.960090 where: bonds (distance) C4'-P energy: -66.545 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -883.078203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.078203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.002302 (E_RNA) where: Base-Base interactions energy: -581.274 where: short stacking energy: -248.466 Base-Backbone interact. energy: 1.128 local terms energy: -318.856250 where: bonds (distance) C4'-P energy: -61.909 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 15.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1300.654507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.654507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.735074 (E_RNA) where: Base-Base interactions energy: -883.404 where: short stacking energy: -390.868 Base-Backbone interact. energy: -1.860 local terms energy: -417.471345 where: bonds (distance) C4'-P energy: -71.657 bonds (distance) P-C4' energy: -69.973 flat angles C4'-P-C4' energy: -87.161 flat angles P-C4'-P energy: -63.461 tors. eta vs tors. theta energy: -125.219 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1250.672449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.672449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.500249 (E_RNA) where: Base-Base interactions energy: -863.560 where: short stacking energy: -369.917 Base-Backbone interact. energy: 0.186 local terms energy: -390.126525 where: bonds (distance) C4'-P energy: -69.497 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -84.324 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -109.474 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1227.824397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.824397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.431142 (E_RNA) where: Base-Base interactions energy: -830.245 where: short stacking energy: -366.060 Base-Backbone interact. energy: -0.029 local terms energy: -400.156740 where: bonds (distance) C4'-P energy: -70.042 bonds (distance) P-C4' energy: -75.798 flat angles C4'-P-C4' energy: -91.864 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -112.567 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1198.560236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.560236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.381092 (E_RNA) where: Base-Base interactions energy: -813.091 where: short stacking energy: -365.024 Base-Backbone interact. energy: -1.066 local terms energy: -387.223545 where: bonds (distance) C4'-P energy: -71.480 bonds (distance) P-C4' energy: -68.657 flat angles C4'-P-C4' energy: -81.585 flat angles P-C4'-P energy: -55.296 tors. eta vs tors. theta energy: -110.204 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1175.287638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.287638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.954449 (E_RNA) where: Base-Base interactions energy: -785.806 where: short stacking energy: -351.481 Base-Backbone interact. energy: -1.064 local terms energy: -390.083855 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -71.720 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -109.530 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1153.567664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.567664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.183832 (E_RNA) where: Base-Base interactions energy: -788.438 where: short stacking energy: -346.350 Base-Backbone interact. energy: -0.651 local terms energy: -367.095020 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -74.421 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -103.772 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1134.095654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.095654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.809747 (E_RNA) where: Base-Base interactions energy: -778.661 where: short stacking energy: -354.372 Base-Backbone interact. energy: -0.152 local terms energy: -357.996391 where: bonds (distance) C4'-P energy: -65.062 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -104.146 Dist. restrs. and SS energy: 2.714 (S_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: 403 Temperature: 1.250000 Total energy: -958.990692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.990692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.792345 (E_RNA) where: Base-Base interactions energy: -649.903 where: short stacking energy: -263.974 Base-Backbone interact. energy: -2.500 local terms energy: -315.389343 where: bonds (distance) C4'-P energy: -66.625 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -79.127 Dist. restrs. and SS energy: 8.802 (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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1043.275219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.275219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.071555 (E_RNA) where: Base-Base interactions energy: -721.748 where: short stacking energy: -307.249 Base-Backbone interact. energy: -1.792 local terms energy: -322.531473 where: bonds (distance) C4'-P energy: -70.605 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -71.070 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -85.877 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -877.808442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.808442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.196232 (E_RNA) where: Base-Base interactions energy: -601.870 where: short stacking energy: -240.366 Base-Backbone interact. energy: -0.916 local terms energy: -284.410214 where: bonds (distance) C4'-P energy: -56.266 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1293.418633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.418633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.411530 (E_RNA) where: Base-Base interactions energy: -884.964 where: short stacking energy: -400.632 Base-Backbone interact. energy: -0.227 local terms energy: -410.220310 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -65.761 flat angles C4'-P-C4' energy: -90.016 flat angles P-C4'-P energy: -60.954 tors. eta vs tors. theta energy: -117.054 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1257.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.245188 (E_RNA) where: Base-Base interactions energy: -858.146 where: short stacking energy: -398.275 Base-Backbone interact. energy: 0.851 local terms energy: -403.949953 where: bonds (distance) C4'-P energy: -64.997 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -84.705 flat angles P-C4'-P energy: -66.060 tors. eta vs tors. theta energy: -113.778 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1234.576431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.576431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.300460 (E_RNA) where: Base-Base interactions energy: -840.144 where: short stacking energy: -368.989 Base-Backbone interact. energy: 1.410 local terms energy: -399.566323 where: bonds (distance) C4'-P energy: -72.412 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -85.381 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -116.209 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1207.681246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.681246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.863407 (E_RNA) where: Base-Base interactions energy: -831.259 where: short stacking energy: -374.579 Base-Backbone interact. energy: -0.265 local terms energy: -379.339694 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -89.473 flat angles P-C4'-P energy: -55.465 tors. eta vs tors. theta energy: -111.439 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1156.228750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.228750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.614109 (E_RNA) where: Base-Base interactions energy: -773.002 where: short stacking energy: -320.047 Base-Backbone interact. energy: 0.288 local terms energy: -384.900750 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -78.961 flat angles C4'-P-C4' energy: -80.833 flat angles P-C4'-P energy: -59.122 tors. eta vs tors. theta energy: -102.021 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1163.035851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.035851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.111950 (E_RNA) where: Base-Base interactions energy: -794.622 where: short stacking energy: -345.098 Base-Backbone interact. energy: -0.266 local terms energy: -370.223903 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -71.668 flat angles C4'-P-C4' energy: -82.034 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -108.731 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1137.821044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.821044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.205408 (E_RNA) where: Base-Base interactions energy: -772.968 where: short stacking energy: -334.873 Base-Backbone interact. energy: -1.078 local terms energy: -367.159196 where: bonds (distance) C4'-P energy: -71.828 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -73.076 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -101.755 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -976.725159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.725159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.912521 (E_RNA) where: Base-Base interactions energy: -670.077 where: short stacking energy: -264.350 Base-Backbone interact. energy: -1.761 local terms energy: -311.074188 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -77.921 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1032.487263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.487263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.446323 (E_RNA) where: Base-Base interactions energy: -716.867 where: short stacking energy: -317.311 Base-Backbone interact. energy: -1.035 local terms energy: -319.544560 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -73.321 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -89.356 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -887.978216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.978216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.068907 (E_RNA) where: Base-Base interactions energy: -653.558 where: short stacking energy: -284.201 Base-Backbone interact. energy: -2.402 local terms energy: -244.109354 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1287.081861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.081861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.317592 (E_RNA) where: Base-Base interactions energy: -866.825 where: short stacking energy: -384.913 Base-Backbone interact. energy: -1.039 local terms energy: -421.453839 where: bonds (distance) C4'-P energy: -68.281 bonds (distance) P-C4' energy: -86.438 flat angles C4'-P-C4' energy: -80.858 flat angles P-C4'-P energy: -61.466 tors. eta vs tors. theta energy: -124.411 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1271.659925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.659925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.572836 (E_RNA) where: Base-Base interactions energy: -851.864 where: short stacking energy: -389.170 Base-Backbone interact. energy: -0.239 local terms energy: -421.469292 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -78.202 flat angles C4'-P-C4' energy: -95.490 flat angles P-C4'-P energy: -63.550 tors. eta vs tors. theta energy: -119.145 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1234.975762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.975762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.734871 (E_RNA) where: Base-Base interactions energy: -846.536 where: short stacking energy: -383.327 Base-Backbone interact. energy: -1.222 local terms energy: -389.976225 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -73.344 flat angles C4'-P-C4' energy: -89.426 flat angles P-C4'-P energy: -52.042 tors. eta vs tors. theta energy: -108.447 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1208.479935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.479935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.538183 (E_RNA) where: Base-Base interactions energy: -818.357 where: short stacking energy: -364.895 Base-Backbone interact. energy: 0.056 local terms energy: -393.237097 where: bonds (distance) C4'-P energy: -70.951 bonds (distance) P-C4' energy: -75.137 flat angles C4'-P-C4' energy: -77.762 flat angles P-C4'-P energy: -51.407 tors. eta vs tors. theta energy: -117.979 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1189.748647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.748647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.094054 (E_RNA) where: Base-Base interactions energy: -821.275 where: short stacking energy: -344.818 Base-Backbone interact. energy: 0.495 local terms energy: -372.314225 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -70.573 flat angles C4'-P-C4' energy: -80.063 flat angles P-C4'-P energy: -47.905 tors. eta vs tors. theta energy: -108.328 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1146.117894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.117894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.607734 (E_RNA) where: Base-Base interactions energy: -798.154 where: short stacking energy: -351.906 Base-Backbone interact. energy: 2.244 local terms energy: -352.698237 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -77.724 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -102.958 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1131.651617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.651617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.359890 (E_RNA) where: Base-Base interactions energy: -764.136 where: short stacking energy: -336.485 Base-Backbone interact. energy: -0.215 local terms energy: -370.008755 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -78.929 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -106.039 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -976.749984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.749984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.699894 (E_RNA) where: Base-Base interactions energy: -677.538 where: short stacking energy: -275.481 Base-Backbone interact. energy: -0.754 local terms energy: -305.408732 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -83.296 Dist. restrs. and SS energy: 6.950 (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: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -987.827634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.827634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.630231 (E_RNA) where: Base-Base interactions energy: -688.318 where: short stacking energy: -294.052 Base-Backbone interact. energy: -2.179 local terms energy: -302.134006 where: bonds (distance) C4'-P energy: -65.725 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -63.657 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -88.639 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -904.654879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.654879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.925119 (E_RNA) where: Base-Base interactions energy: -609.144 where: short stacking energy: -254.118 Base-Backbone interact. energy: -2.705 local terms energy: -301.076570 where: bonds (distance) C4'-P energy: -60.259 bonds (distance) P-C4' energy: -70.680 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1264.370013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.370013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.522602 (E_RNA) where: Base-Base interactions energy: -858.361 where: short stacking energy: -381.951 Base-Backbone interact. energy: -1.406 local terms energy: -406.755071 where: bonds (distance) C4'-P energy: -74.644 bonds (distance) P-C4' energy: -71.865 flat angles C4'-P-C4' energy: -80.987 flat angles P-C4'-P energy: -62.276 tors. eta vs tors. theta energy: -116.982 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1279.535389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.535389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.477395 (E_RNA) where: Base-Base interactions energy: -871.709 where: short stacking energy: -404.720 Base-Backbone interact. energy: -0.264 local terms energy: -410.504136 where: bonds (distance) C4'-P energy: -67.076 bonds (distance) P-C4' energy: -70.421 flat angles C4'-P-C4' energy: -90.120 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -127.757 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1254.888394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.888394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.748366 (E_RNA) where: Base-Base interactions energy: -837.021 where: short stacking energy: -389.149 Base-Backbone interact. energy: -2.235 local terms energy: -418.493023 where: bonds (distance) C4'-P energy: -83.899 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -84.963 flat angles P-C4'-P energy: -65.775 tors. eta vs tors. theta energy: -119.172 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1198.205129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.205129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.605833 (E_RNA) where: Base-Base interactions energy: -807.965 where: short stacking energy: -366.200 Base-Backbone interact. energy: -1.020 local terms energy: -392.620683 where: bonds (distance) C4'-P energy: -70.915 bonds (distance) P-C4' energy: -70.322 flat angles C4'-P-C4' energy: -84.153 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -114.393 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1171.986251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.986251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.945724 (E_RNA) where: Base-Base interactions energy: -810.129 where: short stacking energy: -349.481 Base-Backbone interact. energy: 0.258 local terms energy: -365.074950 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -66.885 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -106.232 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1166.421340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.421340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.186574 (E_RNA) where: Base-Base interactions energy: -781.901 where: short stacking energy: -345.093 Base-Backbone interact. energy: 0.002 local terms energy: -386.287182 where: bonds (distance) C4'-P energy: -72.788 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -111.651 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1144.752674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.752674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.429684 (E_RNA) where: Base-Base interactions energy: -793.616 where: short stacking energy: -354.822 Base-Backbone interact. energy: -1.155 local terms energy: -352.658700 where: bonds (distance) C4'-P energy: -57.159 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -53.186 tors. eta vs tors. theta energy: -107.247 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1004.500545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.500545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.847863 (E_RNA) where: Base-Base interactions energy: -676.856 where: short stacking energy: -273.572 Base-Backbone interact. energy: -1.102 local terms energy: -336.890691 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -74.350 flat angles P-C4'-P energy: -63.009 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -998.270154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.270154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.495738 (E_RNA) where: Base-Base interactions energy: -711.443 where: short stacking energy: -295.378 Base-Backbone interact. energy: -3.219 local terms energy: -286.833751 where: bonds (distance) C4'-P energy: -62.945 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -856.327341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.327341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.069665 (E_RNA) where: Base-Base interactions energy: -590.893 where: short stacking energy: -244.228 Base-Backbone interact. energy: -0.960 local terms energy: -277.216602 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -72.491 Dist. restrs. and SS energy: 12.742 (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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1271.510024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.510024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.398177 (E_RNA) where: Base-Base interactions energy: -872.006 where: short stacking energy: -404.292 Base-Backbone interact. energy: -1.252 local terms energy: -401.140225 where: bonds (distance) C4'-P energy: -69.582 bonds (distance) P-C4' energy: -73.771 flat angles C4'-P-C4' energy: -85.758 flat angles P-C4'-P energy: -58.742 tors. eta vs tors. theta energy: -113.286 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1262.618373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.618373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.353876 (E_RNA) where: Base-Base interactions energy: -865.954 where: short stacking energy: -382.060 Base-Backbone interact. energy: -0.379 local terms energy: -399.021068 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -84.997 flat angles P-C4'-P energy: -59.766 tors. eta vs tors. theta energy: -114.495 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1236.824344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.824344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.462830 (E_RNA) where: Base-Base interactions energy: -837.518 where: short stacking energy: -382.474 Base-Backbone interact. energy: -1.189 local terms energy: -399.755933 where: bonds (distance) C4'-P energy: -71.714 bonds (distance) P-C4' energy: -69.043 flat angles C4'-P-C4' energy: -84.935 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -114.128 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1204.428589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.428589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.754019 (E_RNA) where: Base-Base interactions energy: -831.342 where: short stacking energy: -372.291 Base-Backbone interact. energy: -3.193 local terms energy: -371.219705 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -116.132 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1178.731602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.731602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.003363 (E_RNA) where: Base-Base interactions energy: -811.063 where: short stacking energy: -354.441 Base-Backbone interact. energy: -1.734 local terms energy: -368.206299 where: bonds (distance) C4'-P energy: -73.968 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -83.413 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -106.699 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1165.584885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.584885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.892132 (E_RNA) where: Base-Base interactions energy: -806.227 where: short stacking energy: -341.182 Base-Backbone interact. energy: -1.249 local terms energy: -362.415633 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -79.914 flat angles P-C4'-P energy: -53.926 tors. eta vs tors. theta energy: -103.187 Dist. restrs. and SS energy: 4.307 (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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1159.382309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.382309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.956380 (E_RNA) where: Base-Base interactions energy: -787.548 where: short stacking energy: -349.926 Base-Backbone interact. energy: -1.031 local terms energy: -373.377591 where: bonds (distance) C4'-P energy: -64.695 bonds (distance) P-C4' energy: -73.993 flat angles C4'-P-C4' energy: -77.379 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -102.493 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -982.922619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.922619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.669758 (E_RNA) where: Base-Base interactions energy: -664.220 where: short stacking energy: -279.722 Base-Backbone interact. energy: -0.274 local terms energy: -325.176028 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -64.391 flat angles C4'-P-C4' energy: -75.931 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -77.790 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1005.704933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.704933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.023251 (E_RNA) where: Base-Base interactions energy: -698.335 where: short stacking energy: -297.335 Base-Backbone interact. energy: -1.720 local terms energy: -309.968726 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -71.175 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -879.765923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.765923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.403785 (E_RNA) where: Base-Base interactions energy: -611.770 where: short stacking energy: -258.637 Base-Backbone interact. energy: 1.040 local terms energy: -282.673522 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: 13.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1284.997335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.997335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.349405 (E_RNA) where: Base-Base interactions energy: -865.528 where: short stacking energy: -384.364 Base-Backbone interact. energy: -0.383 local terms energy: -421.438533 where: bonds (distance) C4'-P energy: -75.589 bonds (distance) P-C4' energy: -80.416 flat angles C4'-P-C4' energy: -89.895 flat angles P-C4'-P energy: -58.100 tors. eta vs tors. theta energy: -117.439 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1256.821527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.821527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.048208 (E_RNA) where: Base-Base interactions energy: -849.542 where: short stacking energy: -374.200 Base-Backbone interact. energy: -1.043 local terms energy: -408.463325 where: bonds (distance) C4'-P energy: -69.942 bonds (distance) P-C4' energy: -80.935 flat angles C4'-P-C4' energy: -84.661 flat angles P-C4'-P energy: -55.517 tors. eta vs tors. theta energy: -117.409 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1248.547794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.547794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.769055 (E_RNA) where: Base-Base interactions energy: -856.739 where: short stacking energy: -377.323 Base-Backbone interact. energy: -1.464 local terms energy: -392.565880 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -69.112 flat angles C4'-P-C4' energy: -83.721 flat angles P-C4'-P energy: -62.259 tors. eta vs tors. theta energy: -117.049 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1209.605988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.605988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.814689 (E_RNA) where: Base-Base interactions energy: -833.709 where: short stacking energy: -374.835 Base-Backbone interact. energy: -0.575 local terms energy: -377.530746 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -76.355 flat angles C4'-P-C4' energy: -81.624 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -106.835 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1183.588294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.588294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.392979 (E_RNA) where: Base-Base interactions energy: -811.421 where: short stacking energy: -353.784 Base-Backbone interact. energy: -1.231 local terms energy: -373.740495 where: bonds (distance) C4'-P energy: -73.006 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -51.911 tors. eta vs tors. theta energy: -99.344 Dist. restrs. and SS energy: 2.805 (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: 408 Temperature: 1.150000 Total energy: -1153.596270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.596270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.548750 (E_RNA) where: Base-Base interactions energy: -807.265 where: short stacking energy: -363.758 Base-Backbone interact. energy: 0.046 local terms energy: -350.329696 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -69.190 flat angles C4'-P-C4' energy: -79.273 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -110.418 Dist. restrs. and SS energy: 3.952 (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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1132.599136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.599136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.006191 (E_RNA) where: Base-Base interactions energy: -758.406 where: short stacking energy: -340.477 Base-Backbone interact. energy: -0.354 local terms energy: -376.245433 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -73.567 flat angles C4'-P-C4' energy: -73.711 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -117.258 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1010.258687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.258687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.339683 (E_RNA) where: Base-Base interactions energy: -711.926 where: short stacking energy: -306.201 Base-Backbone interact. energy: 0.446 local terms energy: -304.860391 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -45.100 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -962.036274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.036274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.550817 (E_RNA) where: Base-Base interactions energy: -655.677 where: short stacking energy: -288.973 Base-Backbone interact. energy: 2.935 local terms energy: -315.808171 where: bonds (distance) C4'-P energy: -61.925 bonds (distance) P-C4' energy: -65.977 flat angles C4'-P-C4' energy: -69.986 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: 6.515 (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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -837.916774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.916774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.031647 (E_RNA) where: Base-Base interactions energy: -583.185 where: short stacking energy: -241.429 Base-Backbone interact. energy: -1.139 local terms energy: -260.707664 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 7.115 (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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1279.359052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.359052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.855719 (E_RNA) where: Base-Base interactions energy: -860.187 where: short stacking energy: -393.631 Base-Backbone interact. energy: -0.969 local terms energy: -420.699268 where: bonds (distance) C4'-P energy: -80.172 bonds (distance) P-C4' energy: -76.176 flat angles C4'-P-C4' energy: -85.026 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -120.304 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1240.099953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.099953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.527867 (E_RNA) where: Base-Base interactions energy: -844.984 where: short stacking energy: -377.012 Base-Backbone interact. energy: -0.301 local terms energy: -397.242978 where: bonds (distance) C4'-P energy: -65.840 bonds (distance) P-C4' energy: -81.289 flat angles C4'-P-C4' energy: -83.541 flat angles P-C4'-P energy: -57.703 tors. eta vs tors. theta energy: -108.870 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1245.522250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.522250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.113228 (E_RNA) where: Base-Base interactions energy: -840.310 where: short stacking energy: -385.478 Base-Backbone interact. energy: -1.036 local terms energy: -406.766781 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -70.303 flat angles C4'-P-C4' energy: -80.323 flat angles P-C4'-P energy: -67.608 tors. eta vs tors. theta energy: -114.094 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1196.172317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.172317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.713504 (E_RNA) where: Base-Base interactions energy: -816.655 where: short stacking energy: -373.964 Base-Backbone interact. energy: 0.366 local terms energy: -383.425240 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -74.221 flat angles C4'-P-C4' energy: -79.155 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -117.561 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1173.464141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.464141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.631540 (E_RNA) where: Base-Base interactions energy: -811.540 where: short stacking energy: -352.496 Base-Backbone interact. energy: -0.698 local terms energy: -364.393119 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -73.412 flat angles P-C4'-P energy: -56.784 tors. eta vs tors. theta energy: -109.141 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1133.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.848119 (E_RNA) where: Base-Base interactions energy: -782.447 where: short stacking energy: -342.545 Base-Backbone interact. energy: -0.931 local terms energy: -352.470496 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -80.661 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -97.082 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1114.403049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.403049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.074170 (E_RNA) where: Base-Base interactions energy: -761.421 where: short stacking energy: -323.910 Base-Backbone interact. energy: -1.402 local terms energy: -356.251004 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -72.068 flat angles C4'-P-C4' energy: -70.755 flat angles P-C4'-P energy: -52.450 tors. eta vs tors. theta energy: -106.034 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1006.730048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.730048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.702776 (E_RNA) where: Base-Base interactions energy: -697.254 where: short stacking energy: -274.625 Base-Backbone interact. energy: -0.904 local terms energy: -313.545140 where: bonds (distance) C4'-P energy: -64.413 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -80.085 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -979.760420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.760420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.083519 (E_RNA) where: Base-Base interactions energy: -684.670 where: short stacking energy: -287.168 Base-Backbone interact. energy: 0.779 local terms energy: -299.191929 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -82.180 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -858.726698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.726698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.212019 (E_RNA) where: Base-Base interactions energy: -595.157 where: short stacking energy: -228.920 Base-Backbone interact. energy: -2.412 local terms energy: -269.642967 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 8.485 (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: 410 Temperature: 0.900000 Total energy: -1287.617463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.617463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.251330 (E_RNA) where: Base-Base interactions energy: -877.977 where: short stacking energy: -395.761 Base-Backbone interact. energy: -0.661 local terms energy: -411.613130 where: bonds (distance) C4'-P energy: -77.660 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -89.526 flat angles P-C4'-P energy: -57.012 tors. eta vs tors. theta energy: -117.193 Dist. restrs. and SS energy: 2.634 (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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1243.565021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.565021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.830123 (E_RNA) where: Base-Base interactions energy: -858.621 where: short stacking energy: -383.266 Base-Backbone interact. energy: 0.848 local terms energy: -390.057654 where: bonds (distance) C4'-P energy: -64.994 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -85.443 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -112.038 Dist. restrs. and SS energy: 4.265 (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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1237.904046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.904046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.345648 (E_RNA) where: Base-Base interactions energy: -830.952 where: short stacking energy: -363.607 Base-Backbone interact. energy: -0.560 local terms energy: -409.833458 where: bonds (distance) C4'-P energy: -74.688 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -84.014 flat angles P-C4'-P energy: -67.120 tors. eta vs tors. theta energy: -109.730 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1224.379120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.379120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.792561 (E_RNA) where: Base-Base interactions energy: -837.195 where: short stacking energy: -369.754 Base-Backbone interact. energy: -1.099 local terms energy: -389.499109 where: bonds (distance) C4'-P energy: -59.364 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -88.152 flat angles P-C4'-P energy: -54.950 tors. eta vs tors. theta energy: -107.167 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1188.582114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.582114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.426257 (E_RNA) where: Base-Base interactions energy: -805.894 where: short stacking energy: -356.952 Base-Backbone interact. energy: -0.892 local terms energy: -384.639477 where: bonds (distance) C4'-P energy: -70.385 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -76.007 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -115.597 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1157.792981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.792981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.073717 (E_RNA) where: Base-Base interactions energy: -785.859 where: short stacking energy: -332.243 Base-Backbone interact. energy: 1.934 local terms energy: -376.149205 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -65.715 flat angles C4'-P-C4' energy: -81.860 flat angles P-C4'-P energy: -57.685 tors. eta vs tors. theta energy: -111.560 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1026.797840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.797840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.298599 (E_RNA) where: Base-Base interactions energy: -704.668 where: short stacking energy: -297.029 Base-Backbone interact. energy: 0.304 local terms energy: -327.934952 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -62.223 flat angles C4'-P-C4' energy: -82.011 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -88.878 Dist. restrs. and SS energy: 5.501 (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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1088.503694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.503694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.617319 (E_RNA) where: Base-Base interactions energy: -747.756 where: short stacking energy: -317.400 Base-Backbone interact. energy: 2.726 local terms energy: -348.587105 where: bonds (distance) C4'-P energy: -62.601 bonds (distance) P-C4' energy: -70.211 flat angles C4'-P-C4' energy: -67.349 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -97.705 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1013.938516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.938516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.623987 (E_RNA) where: Base-Base interactions energy: -717.410 where: short stacking energy: -290.158 Base-Backbone interact. energy: -0.127 local terms energy: -301.086590 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -70.422 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -76.256 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -883.548324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.548324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.729181 (E_RNA) where: Base-Base interactions energy: -639.044 where: short stacking energy: -256.784 Base-Backbone interact. energy: -0.506 local terms energy: -257.179033 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 13.181 (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: 411 Temperature: 0.900000 Total energy: -1284.179370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.179370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.781982 (E_RNA) where: Base-Base interactions energy: -870.053 where: short stacking energy: -394.373 Base-Backbone interact. energy: -0.826 local terms energy: -415.903107 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -75.016 flat angles C4'-P-C4' energy: -87.285 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -124.778 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1250.972333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.972333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.154879 (E_RNA) where: Base-Base interactions energy: -853.320 where: short stacking energy: -396.692 Base-Backbone interact. energy: -0.721 local terms energy: -401.114550 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -86.046 flat angles P-C4'-P energy: -61.396 tors. eta vs tors. theta energy: -121.557 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1237.579871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.579871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.932891 (E_RNA) where: Base-Base interactions energy: -849.879 where: short stacking energy: -386.645 Base-Backbone interact. energy: -1.875 local terms energy: -389.178878 where: bonds (distance) C4'-P energy: -67.244 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -53.468 tors. eta vs tors. theta energy: -121.236 Dist. restrs. and SS energy: 3.353 (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: 411 Temperature: 1.050000 Total energy: -1221.504136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.504136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.991454 (E_RNA) where: Base-Base interactions energy: -845.143 where: short stacking energy: -376.944 Base-Backbone interact. energy: -0.392 local terms energy: -378.456052 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -87.689 flat angles P-C4'-P energy: -56.632 tors. eta vs tors. theta energy: -110.040 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1193.223552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.223552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.404710 (E_RNA) where: Base-Base interactions energy: -821.746 where: short stacking energy: -357.198 Base-Backbone interact. energy: -1.433 local terms energy: -372.225504 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -70.797 flat angles C4'-P-C4' energy: -79.671 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -105.681 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1157.672752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.672752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.719589 (E_RNA) where: Base-Base interactions energy: -803.874 where: short stacking energy: -345.597 Base-Backbone interact. energy: -0.843 local terms energy: -355.003411 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -76.104 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -107.550 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1028.647252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.647252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.247422 (E_RNA) where: Base-Base interactions energy: -696.273 where: short stacking energy: -290.614 Base-Backbone interact. energy: -1.509 local terms energy: -335.465769 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -79.857 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1085.170373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.170373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.282300 (E_RNA) where: Base-Base interactions energy: -757.181 where: short stacking energy: -340.752 Base-Backbone interact. energy: -0.640 local terms energy: -332.461450 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -75.514 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -101.056 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1009.815917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.815917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.031202 (E_RNA) where: Base-Base interactions energy: -680.008 where: short stacking energy: -289.452 Base-Backbone interact. energy: -1.921 local terms energy: -333.102427 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -76.902 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -88.446 Dist. restrs. and SS energy: 5.215 (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: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -879.674331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.674331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.026366 (E_RNA) where: Base-Base interactions energy: -608.225 where: short stacking energy: -251.878 Base-Backbone interact. energy: 1.159 local terms energy: -287.959813 where: bonds (distance) C4'-P energy: -65.724 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: 15.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1266.511970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.511970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.559592 (E_RNA) where: Base-Base interactions energy: -859.943 where: short stacking energy: -372.035 Base-Backbone interact. energy: -0.499 local terms energy: -409.118207 where: bonds (distance) C4'-P energy: -77.284 bonds (distance) P-C4' energy: -73.511 flat angles C4'-P-C4' energy: -83.131 flat angles P-C4'-P energy: -57.652 tors. eta vs tors. theta energy: -117.540 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1245.784275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.784275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.021646 (E_RNA) where: Base-Base interactions energy: -865.727 where: short stacking energy: -387.358 Base-Backbone interact. energy: 0.902 local terms energy: -384.196597 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -77.275 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -112.826 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1249.124219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.124219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.346893 (E_RNA) where: Base-Base interactions energy: -845.921 where: short stacking energy: -372.110 Base-Backbone interact. energy: -0.208 local terms energy: -405.218252 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -83.037 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -117.427 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1202.480212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.480212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.174020 (E_RNA) where: Base-Base interactions energy: -825.269 where: short stacking energy: -369.304 Base-Backbone interact. energy: 0.820 local terms energy: -382.725202 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -60.377 tors. eta vs tors. theta energy: -114.229 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1192.750418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.750418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.810447 (E_RNA) where: Base-Base interactions energy: -809.834 where: short stacking energy: -351.687 Base-Backbone interact. energy: 1.436 local terms energy: -386.412347 where: bonds (distance) C4'-P energy: -73.553 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -78.482 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -114.130 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1167.807706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.807706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.443165 (E_RNA) where: Base-Base interactions energy: -805.666 where: short stacking energy: -350.024 Base-Backbone interact. energy: -1.282 local terms energy: -363.494950 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -87.623 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -107.933 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1084.719112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.719112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.117285 (E_RNA) where: Base-Base interactions energy: -760.506 where: short stacking energy: -337.749 Base-Backbone interact. energy: -0.509 local terms energy: -327.102660 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -98.479 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1039.627145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.627145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.779289 (E_RNA) where: Base-Base interactions energy: -702.162 where: short stacking energy: -314.184 Base-Backbone interact. energy: -2.112 local terms energy: -343.505108 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -82.598 flat angles P-C4'-P energy: -42.808 tors. eta vs tors. theta energy: -89.262 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -978.726079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.726079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.255585 (E_RNA) where: Base-Base interactions energy: -657.852 where: short stacking energy: -292.980 Base-Backbone interact. energy: 1.204 local terms energy: -335.607359 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -82.248 flat angles P-C4'-P energy: -54.933 tors. eta vs tors. theta energy: -78.184 Dist. restrs. and SS energy: 13.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -862.736437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.736437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.980183 (E_RNA) where: Base-Base interactions energy: -588.878 where: short stacking energy: -252.358 Base-Backbone interact. energy: -0.908 local terms energy: -289.194891 where: bonds (distance) C4'-P energy: -66.288 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 16.244 (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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1283.834680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.834680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.250147 (E_RNA) where: Base-Base interactions energy: -868.279 where: short stacking energy: -401.505 Base-Backbone interact. energy: -0.746 local terms energy: -418.225063 where: bonds (distance) C4'-P energy: -71.299 bonds (distance) P-C4' energy: -75.256 flat angles C4'-P-C4' energy: -87.900 flat angles P-C4'-P energy: -63.101 tors. eta vs tors. theta energy: -120.669 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1247.751445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.751445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.062236 (E_RNA) where: Base-Base interactions energy: -838.713 where: short stacking energy: -379.208 Base-Backbone interact. energy: -0.053 local terms energy: -411.296278 where: bonds (distance) C4'-P energy: -78.331 bonds (distance) P-C4' energy: -73.141 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -56.433 tors. eta vs tors. theta energy: -117.129 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1259.104813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.104813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.820308 (E_RNA) where: Base-Base interactions energy: -849.313 where: short stacking energy: -387.270 Base-Backbone interact. energy: 0.260 local terms energy: -412.767603 where: bonds (distance) C4'-P energy: -81.932 bonds (distance) P-C4' energy: -72.015 flat angles C4'-P-C4' energy: -84.855 flat angles P-C4'-P energy: -55.011 tors. eta vs tors. theta energy: -118.955 Dist. restrs. and SS energy: 2.715 (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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1205.539056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.539056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.710155 (E_RNA) where: Base-Base interactions energy: -841.437 where: short stacking energy: -374.807 Base-Backbone interact. energy: -0.634 local terms energy: -365.638806 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -77.810 flat angles P-C4'-P energy: -56.161 tors. eta vs tors. theta energy: -111.314 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1182.773569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.773569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.944970 (E_RNA) where: Base-Base interactions energy: -811.936 where: short stacking energy: -356.561 Base-Backbone interact. energy: -1.033 local terms energy: -371.976475 where: bonds (distance) C4'-P energy: -68.871 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -82.236 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -101.875 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1100.777645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.777645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.986290 (E_RNA) where: Base-Base interactions energy: -749.392 where: short stacking energy: -331.391 Base-Backbone interact. energy: -0.714 local terms energy: -355.880423 where: bonds (distance) C4'-P energy: -66.237 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -80.460 flat angles P-C4'-P energy: -52.961 tors. eta vs tors. theta energy: -94.062 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1104.331579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.331579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.244035 (E_RNA) where: Base-Base interactions energy: -760.739 where: short stacking energy: -334.424 Base-Backbone interact. energy: -2.003 local terms energy: -346.501822 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -52.590 tors. eta vs tors. theta energy: -93.382 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1050.725892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.725892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.104124 (E_RNA) where: Base-Base interactions energy: -729.969 where: short stacking energy: -316.977 Base-Backbone interact. energy: -0.860 local terms energy: -323.275139 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -67.369 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -88.106 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -948.431537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.431537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.953518 (E_RNA) where: Base-Base interactions energy: -669.170 where: short stacking energy: -288.228 Base-Backbone interact. energy: -1.561 local terms energy: -293.222582 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -68.574 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: 15.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -861.791612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.791612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.750583 (E_RNA) where: Base-Base interactions energy: -601.020 where: short stacking energy: -262.997 Base-Backbone interact. energy: 1.585 local terms energy: -276.315262 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 13.959 (S_DIST_RNA) chem. 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: -1280.280858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.280858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.579851 (E_RNA) where: Base-Base interactions energy: -883.742 where: short stacking energy: -391.517 Base-Backbone interact. energy: -1.874 local terms energy: -398.963355 where: bonds (distance) C4'-P energy: -68.924 bonds (distance) P-C4' energy: -69.725 flat angles C4'-P-C4' energy: -84.437 flat angles P-C4'-P energy: -54.323 tors. eta vs tors. theta energy: -121.555 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1247.515390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.515390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.008315 (E_RNA) where: Base-Base interactions energy: -842.451 where: short stacking energy: -377.449 Base-Backbone interact. energy: -0.498 local terms energy: -406.059243 where: bonds (distance) C4'-P energy: -72.015 bonds (distance) P-C4' energy: -71.874 flat angles C4'-P-C4' energy: -87.828 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -110.287 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1239.984973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.984973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.172987 (E_RNA) where: Base-Base interactions energy: -859.423 where: short stacking energy: -372.025 Base-Backbone interact. energy: 1.424 local terms energy: -384.174524 where: bonds (distance) C4'-P energy: -59.488 bonds (distance) P-C4' energy: -70.449 flat angles C4'-P-C4' energy: -85.190 flat angles P-C4'-P energy: -62.020 tors. eta vs tors. theta energy: -107.028 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1217.519431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.519431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.622630 (E_RNA) where: Base-Base interactions energy: -842.679 where: short stacking energy: -380.682 Base-Backbone interact. energy: -0.413 local terms energy: -377.530797 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -77.431 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -114.037 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1184.964030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.964030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.279335 (E_RNA) where: Base-Base interactions energy: -807.831 where: short stacking energy: -361.815 Base-Backbone interact. energy: -0.324 local terms energy: -379.124934 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -67.799 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -111.834 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1116.592390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.592390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.159622 (E_RNA) where: Base-Base interactions energy: -777.266 where: short stacking energy: -338.827 Base-Backbone interact. energy: -1.637 local terms energy: -341.256056 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -105.898 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1094.327913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.327913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.810837 (E_RNA) where: Base-Base interactions energy: -762.472 where: short stacking energy: -334.352 Base-Backbone interact. energy: -0.861 local terms energy: -333.478396 where: bonds (distance) C4'-P energy: -63.472 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -95.830 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1092.110567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.110567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.932717 (E_RNA) where: Base-Base interactions energy: -777.369 where: short stacking energy: -332.480 Base-Backbone interact. energy: -0.598 local terms energy: -316.966051 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -69.844 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -103.001 Dist. restrs. and SS energy: 2.822 (S_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: 414 Temperature: 1.300000 Total energy: -879.440527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.440527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.140883 (E_RNA) where: Base-Base interactions energy: -610.707 where: short stacking energy: -244.255 Base-Backbone interact. energy: -2.222 local terms energy: -283.211919 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -60.930 Dist. restrs. and SS energy: 16.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -916.402666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.402666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.084898 (E_RNA) where: Base-Base interactions energy: -610.034 where: short stacking energy: -252.286 Base-Backbone interact. energy: 1.622 local terms energy: -318.673018 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -64.237 flat angles C4'-P-C4' energy: -70.051 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -78.386 Dist. restrs. and SS energy: 10.682 (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: 415 Temperature: 0.900000 Total energy: -1291.042443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.042443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.059900 (E_RNA) where: Base-Base interactions energy: -873.417 where: short stacking energy: -388.243 Base-Backbone interact. energy: 1.280 local terms energy: -422.923052 where: bonds (distance) C4'-P energy: -81.515 bonds (distance) P-C4' energy: -75.020 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -62.550 tors. eta vs tors. theta energy: -120.894 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1270.659352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.659352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.278939 (E_RNA) where: Base-Base interactions energy: -876.578 where: short stacking energy: -404.820 Base-Backbone interact. energy: 0.238 local terms energy: -396.939078 where: bonds (distance) C4'-P energy: -69.495 bonds (distance) P-C4' energy: -73.866 flat angles C4'-P-C4' energy: -86.820 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -112.580 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1226.400012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.400012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.075680 (E_RNA) where: Base-Base interactions energy: -834.550 where: short stacking energy: -369.972 Base-Backbone interact. energy: -0.666 local terms energy: -392.859733 where: bonds (distance) C4'-P energy: -73.248 bonds (distance) P-C4' energy: -69.626 flat angles C4'-P-C4' energy: -87.426 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -111.810 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1222.973629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.973629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.133900 (E_RNA) where: Base-Base interactions energy: -834.077 where: short stacking energy: -367.170 Base-Backbone interact. energy: -0.224 local terms energy: -391.832850 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -66.939 flat angles C4'-P-C4' energy: -82.071 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -114.579 Dist. restrs. and SS energy: 3.160 (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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1158.692754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.692754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.040576 (E_RNA) where: Base-Base interactions energy: -804.827 where: short stacking energy: -340.859 Base-Backbone interact. energy: -0.928 local terms energy: -355.285758 where: bonds (distance) C4'-P energy: -67.771 bonds (distance) P-C4' energy: -66.331 flat angles C4'-P-C4' energy: -67.940 flat angles P-C4'-P energy: -54.097 tors. eta vs tors. theta energy: -99.147 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1126.757760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.757760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.045010 (E_RNA) where: Base-Base interactions energy: -752.861 where: short stacking energy: -311.209 Base-Backbone interact. energy: -1.135 local terms energy: -377.048813 where: bonds (distance) C4'-P energy: -74.795 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -74.763 flat angles P-C4'-P energy: -58.875 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 4.287 (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: 415 Temperature: 1.200000 Total energy: -1140.732639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.732639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.812058 (E_RNA) where: Base-Base interactions energy: -778.734 where: short stacking energy: -351.423 Base-Backbone interact. energy: -2.828 local terms energy: -362.250062 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -77.461 flat angles P-C4'-P energy: -60.303 tors. eta vs tors. theta energy: -108.118 Dist. restrs. and SS energy: 3.079 (S_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: 415 Temperature: 1.250000 Total energy: -1078.472379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.472379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.398029 (E_RNA) where: Base-Base interactions energy: -731.439 where: short stacking energy: -331.105 Base-Backbone interact. energy: -1.580 local terms energy: -349.379249 where: bonds (distance) C4'-P energy: -65.486 bonds (distance) P-C4' energy: -78.721 flat angles C4'-P-C4' energy: -71.698 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -92.267 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -917.621732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.621732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.806660 (E_RNA) where: Base-Base interactions energy: -628.288 where: short stacking energy: -289.346 Base-Backbone interact. energy: -0.618 local terms energy: -306.900306 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -56.119 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -914.756440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.756440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.027156 (E_RNA) where: Base-Base interactions energy: -635.409 where: short stacking energy: -267.527 Base-Backbone interact. energy: -1.273 local terms energy: -288.344951 where: bonds (distance) C4'-P energy: -63.469 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: 10.271 (S_DIST_RNA) chem. 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: -1286.436878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.436878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.853496 (E_RNA) where: Base-Base interactions energy: -883.927 where: short stacking energy: -397.336 Base-Backbone interact. energy: -0.106 local terms energy: -405.820489 where: bonds (distance) C4'-P energy: -71.628 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -89.388 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -118.658 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1256.544309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.544309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.821028 (E_RNA) where: Base-Base interactions energy: -862.871 where: short stacking energy: -389.435 Base-Backbone interact. energy: -0.627 local terms energy: -395.323819 where: bonds (distance) C4'-P energy: -64.627 bonds (distance) P-C4' energy: -67.051 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -118.845 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1240.161066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.161066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.766205 (E_RNA) where: Base-Base interactions energy: -834.019 where: short stacking energy: -373.159 Base-Backbone interact. energy: 2.057 local terms energy: -410.804640 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -79.772 flat angles C4'-P-C4' energy: -87.183 flat angles P-C4'-P energy: -67.528 tors. eta vs tors. theta energy: -110.734 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1193.960392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.960392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.785921 (E_RNA) where: Base-Base interactions energy: -824.574 where: short stacking energy: -350.476 Base-Backbone interact. energy: 3.921 local terms energy: -376.132746 where: bonds (distance) C4'-P energy: -66.327 bonds (distance) P-C4' energy: -76.377 flat angles C4'-P-C4' energy: -81.438 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -100.204 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1187.927141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.927141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.487203 (E_RNA) where: Base-Base interactions energy: -814.664 where: short stacking energy: -358.576 Base-Backbone interact. energy: -0.690 local terms energy: -374.132754 where: bonds (distance) C4'-P energy: -76.655 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -107.324 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1140.768227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.768227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.737019 (E_RNA) where: Base-Base interactions energy: -765.172 where: short stacking energy: -339.569 Base-Backbone interact. energy: -0.832 local terms energy: -377.732790 where: bonds (distance) C4'-P energy: -74.604 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -82.376 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -104.826 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1138.663741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.663741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.868922 (E_RNA) where: Base-Base interactions energy: -794.786 where: short stacking energy: -331.495 Base-Backbone interact. energy: -0.375 local terms energy: -345.707437 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -79.404 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -110.338 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1085.601613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.865541 (E_RNA) where: Base-Base interactions energy: -735.125 where: short stacking energy: -302.145 Base-Backbone interact. energy: 3.241 local terms energy: -355.981948 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -77.517 flat angles C4'-P-C4' energy: -72.309 flat angles P-C4'-P energy: -48.721 tors. eta vs tors. theta energy: -88.980 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -978.603666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.603666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.965571 (E_RNA) where: Base-Base interactions energy: -679.929 where: short stacking energy: -287.407 Base-Backbone interact. energy: -1.160 local terms energy: -306.875988 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -67.406 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -86.670 Dist. restrs. and SS energy: 9.362 (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: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -885.628751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.628751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.499678 (E_RNA) where: Base-Base interactions energy: -619.484 where: short stacking energy: -266.256 Base-Backbone interact. energy: 1.361 local terms energy: -284.376965 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 16.871 (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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1274.046040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.046040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.623129 (E_RNA) where: Base-Base interactions energy: -867.959 where: short stacking energy: -386.146 Base-Backbone interact. energy: 2.546 local terms energy: -413.210356 where: bonds (distance) C4'-P energy: -77.466 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -95.185 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -115.560 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1271.095348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.095348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.951729 (E_RNA) where: Base-Base interactions energy: -853.445 where: short stacking energy: -395.900 Base-Backbone interact. energy: -1.054 local terms energy: -419.452745 where: bonds (distance) C4'-P energy: -78.764 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -86.220 flat angles P-C4'-P energy: -55.968 tors. eta vs tors. theta energy: -119.014 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1235.605201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.605201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.654973 (E_RNA) where: Base-Base interactions energy: -841.202 where: short stacking energy: -384.882 Base-Backbone interact. energy: 0.808 local terms energy: -398.260783 where: bonds (distance) C4'-P energy: -64.477 bonds (distance) P-C4' energy: -76.306 flat angles C4'-P-C4' energy: -92.508 flat angles P-C4'-P energy: -56.404 tors. eta vs tors. theta energy: -108.566 Dist. restrs. and SS energy: 3.050 (S_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: 417 Temperature: 1.050000 Total energy: -1200.593778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.593778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.509022 (E_RNA) where: Base-Base interactions energy: -818.728 where: short stacking energy: -358.942 Base-Backbone interact. energy: -0.959 local terms energy: -383.821536 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -76.461 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -118.038 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1175.773144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.773144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.456095 (E_RNA) where: Base-Base interactions energy: -794.856 where: short stacking energy: -347.790 Base-Backbone interact. energy: -0.279 local terms energy: -384.320614 where: bonds (distance) C4'-P energy: -71.737 bonds (distance) P-C4' energy: -77.493 flat angles C4'-P-C4' energy: -71.478 flat angles P-C4'-P energy: -56.067 tors. eta vs tors. theta energy: -107.545 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1140.055513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.055513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.668078 (E_RNA) where: Base-Base interactions energy: -781.231 where: short stacking energy: -349.025 Base-Backbone interact. energy: -1.019 local terms energy: -359.418123 where: bonds (distance) C4'-P energy: -65.056 bonds (distance) P-C4' energy: -64.374 flat angles C4'-P-C4' energy: -77.349 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -98.405 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1146.428487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.428487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.990310 (E_RNA) where: Base-Base interactions energy: -789.442 where: short stacking energy: -353.237 Base-Backbone interact. energy: -1.597 local terms energy: -357.950848 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -70.684 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -106.908 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1075.063799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.063799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.356974 (E_RNA) where: Base-Base interactions energy: -732.639 where: short stacking energy: -332.106 Base-Backbone interact. energy: -0.867 local terms energy: -343.850291 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -97.053 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -973.552486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.552486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.635143 (E_RNA) where: Base-Base interactions energy: -685.804 where: short stacking energy: -295.711 Base-Backbone interact. energy: -2.912 local terms energy: -294.919220 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -81.612 Dist. restrs. and SS energy: 10.083 (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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -865.427340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.427340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.461184 (E_RNA) where: Base-Base interactions energy: -587.876 where: short stacking energy: -247.978 Base-Backbone interact. energy: -1.358 local terms energy: -296.227235 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: 20.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1279.407870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.407870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.163816 (E_RNA) where: Base-Base interactions energy: -859.415 where: short stacking energy: -388.552 Base-Backbone interact. energy: -1.739 local terms energy: -420.009366 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -80.097 flat angles C4'-P-C4' energy: -88.995 flat angles P-C4'-P energy: -62.691 tors. eta vs tors. theta energy: -120.856 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1264.933261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.933261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.182970 (E_RNA) where: Base-Base interactions energy: -867.420 where: short stacking energy: -385.626 Base-Backbone interact. energy: -0.546 local terms energy: -399.217241 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -77.941 flat angles C4'-P-C4' energy: -85.924 flat angles P-C4'-P energy: -61.191 tors. eta vs tors. theta energy: -118.891 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1230.622346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.622346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.930533 (E_RNA) where: Base-Base interactions energy: -833.267 where: short stacking energy: -356.189 Base-Backbone interact. energy: -0.423 local terms energy: -400.240697 where: bonds (distance) C4'-P energy: -67.075 bonds (distance) P-C4' energy: -75.527 flat angles C4'-P-C4' energy: -82.114 flat angles P-C4'-P energy: -62.304 tors. eta vs tors. theta energy: -113.221 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1222.776602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.776602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.591388 (E_RNA) where: Base-Base interactions energy: -831.504 where: short stacking energy: -351.943 Base-Backbone interact. energy: -0.820 local terms energy: -394.267425 where: bonds (distance) C4'-P energy: -67.202 bonds (distance) P-C4' energy: -74.467 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -60.829 tors. eta vs tors. theta energy: -110.457 Dist. restrs. and SS energy: 3.815 (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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1164.670657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.670657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.485575 (E_RNA) where: Base-Base interactions energy: -805.119 where: short stacking energy: -369.672 Base-Backbone interact. energy: -0.042 local terms energy: -363.324943 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -68.640 flat angles C4'-P-C4' energy: -78.273 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -113.748 Dist. restrs. and SS energy: 3.815 (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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1193.079681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.079681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.346867 (E_RNA) where: Base-Base interactions energy: -804.301 where: short stacking energy: -350.176 Base-Backbone interact. energy: 0.699 local terms energy: -391.745094 where: bonds (distance) C4'-P energy: -73.672 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -90.325 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -105.938 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1150.841480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.841480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.609894 (E_RNA) where: Base-Base interactions energy: -785.121 where: short stacking energy: -351.965 Base-Backbone interact. energy: -1.303 local terms energy: -366.185735 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -80.178 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -112.722 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1077.401251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.401251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.046847 (E_RNA) where: Base-Base interactions energy: -740.329 where: short stacking energy: -309.337 Base-Backbone interact. energy: 1.606 local terms energy: -341.324062 where: bonds (distance) C4'-P energy: -68.495 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -96.746 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -950.540901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.540901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.364463 (E_RNA) where: Base-Base interactions energy: -673.364 where: short stacking energy: -273.099 Base-Backbone interact. energy: 1.455 local terms energy: -284.455412 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -870.533967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.533967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.438870 (E_RNA) where: Base-Base interactions energy: -596.738 where: short stacking energy: -251.254 Base-Backbone interact. energy: 7.326 local terms energy: -291.026804 where: bonds (distance) C4'-P energy: -53.593 bonds (distance) P-C4' energy: -69.849 flat angles C4'-P-C4' energy: -66.431 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -69.730 Dist. restrs. and SS energy: 9.905 (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: 419 Temperature: 0.900000 Total energy: -1287.092214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.092214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.493897 (E_RNA) where: Base-Base interactions energy: -873.905 where: short stacking energy: -391.840 Base-Backbone interact. energy: -1.808 local terms energy: -413.780956 where: bonds (distance) C4'-P energy: -77.382 bonds (distance) P-C4' energy: -72.925 flat angles C4'-P-C4' energy: -83.853 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -120.486 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1261.613464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.613464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.647783 (E_RNA) where: Base-Base interactions energy: -852.987 where: short stacking energy: -369.637 Base-Backbone interact. energy: -1.971 local terms energy: -409.690059 where: bonds (distance) C4'-P energy: -78.546 bonds (distance) P-C4' energy: -74.386 flat angles C4'-P-C4' energy: -84.276 flat angles P-C4'-P energy: -57.480 tors. eta vs tors. theta energy: -115.003 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1243.128050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.128050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.614479 (E_RNA) where: Base-Base interactions energy: -840.378 where: short stacking energy: -383.282 Base-Backbone interact. energy: -1.263 local terms energy: -403.973535 where: bonds (distance) C4'-P energy: -68.820 bonds (distance) P-C4' energy: -77.394 flat angles C4'-P-C4' energy: -87.641 flat angles P-C4'-P energy: -51.736 tors. eta vs tors. theta energy: -118.383 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1219.899822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.899822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.283416 (E_RNA) where: Base-Base interactions energy: -828.518 where: short stacking energy: -371.916 Base-Backbone interact. energy: -1.660 local terms energy: -391.105422 where: bonds (distance) C4'-P energy: -66.726 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -92.042 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -113.289 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1167.299162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.299162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.133691 (E_RNA) where: Base-Base interactions energy: -798.277 where: short stacking energy: -342.742 Base-Backbone interact. energy: -0.642 local terms energy: -371.214979 where: bonds (distance) C4'-P energy: -76.046 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -101.944 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1175.844399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.844399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.907629 (E_RNA) where: Base-Base interactions energy: -805.705 where: short stacking energy: -354.187 Base-Backbone interact. energy: -0.251 local terms energy: -371.951718 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -74.124 flat angles C4'-P-C4' energy: -74.647 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -104.257 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1118.712798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.712798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.931280 (E_RNA) where: Base-Base interactions energy: -773.148 where: short stacking energy: -338.995 Base-Backbone interact. energy: -1.935 local terms energy: -346.849076 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -73.229 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -98.636 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1070.727971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.727971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.210830 (E_RNA) where: Base-Base interactions energy: -736.437 where: short stacking energy: -322.147 Base-Backbone interact. energy: -0.994 local terms energy: -336.779633 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -79.209 flat angles P-C4'-P energy: -50.265 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: 3.483 (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: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -972.961541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.961541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.882396 (E_RNA) where: Base-Base interactions energy: -659.048 where: short stacking energy: -285.298 Base-Backbone interact. energy: -1.459 local terms energy: -321.374935 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -72.567 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -889.599529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.599529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.423243 (E_RNA) where: Base-Base interactions energy: -607.097 where: short stacking energy: -262.919 Base-Backbone interact. energy: -2.128 local terms energy: -298.198328 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -45.397 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: 17.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1276.342432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.342432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.821566 (E_RNA) where: Base-Base interactions energy: -863.079 where: short stacking energy: -383.208 Base-Backbone interact. energy: -0.286 local terms energy: -416.456534 where: bonds (distance) C4'-P energy: -82.530 bonds (distance) P-C4' energy: -79.997 flat angles C4'-P-C4' energy: -81.249 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -113.145 Dist. restrs. and SS energy: 3.479 (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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1267.390753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.390753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.369314 (E_RNA) where: Base-Base interactions energy: -867.230 where: short stacking energy: -382.506 Base-Backbone interact. energy: -1.149 local terms energy: -401.990029 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -73.386 flat angles C4'-P-C4' energy: -90.029 flat angles P-C4'-P energy: -62.946 tors. eta vs tors. theta energy: -111.838 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1252.378058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.378058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.402867 (E_RNA) where: Base-Base interactions energy: -842.615 where: short stacking energy: -376.384 Base-Backbone interact. energy: -0.750 local terms energy: -411.037622 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -80.940 flat angles C4'-P-C4' energy: -83.454 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -119.320 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1209.224788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.224788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.871319 (E_RNA) where: Base-Base interactions energy: -810.620 where: short stacking energy: -362.278 Base-Backbone interact. energy: -1.300 local terms energy: -399.951571 where: bonds (distance) C4'-P energy: -75.494 bonds (distance) P-C4' energy: -71.311 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -56.307 tors. eta vs tors. theta energy: -108.938 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1186.948271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.948271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.786309 (E_RNA) where: Base-Base interactions energy: -802.574 where: short stacking energy: -356.244 Base-Backbone interact. energy: -1.774 local terms energy: -384.438143 where: bonds (distance) C4'-P energy: -70.170 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -81.496 flat angles P-C4'-P energy: -57.814 tors. eta vs tors. theta energy: -110.725 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1151.784865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.784865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.785359 (E_RNA) where: Base-Base interactions energy: -789.608 where: short stacking energy: -339.856 Base-Backbone interact. energy: -1.405 local terms energy: -363.772103 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -74.276 flat angles P-C4'-P energy: -49.759 tors. eta vs tors. theta energy: -104.787 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1128.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.663927 (E_RNA) where: Base-Base interactions energy: -786.150 where: short stacking energy: -342.289 Base-Backbone interact. energy: -0.473 local terms energy: -344.041258 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -106.740 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1079.358678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.358678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.844762 (E_RNA) where: Base-Base interactions energy: -743.204 where: short stacking energy: -331.292 Base-Backbone interact. energy: -1.483 local terms energy: -337.157724 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -69.665 flat angles P-C4'-P energy: -53.430 tors. eta vs tors. theta energy: -93.674 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -961.929109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.929109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.497890 (E_RNA) where: Base-Base interactions energy: -678.910 where: short stacking energy: -281.826 Base-Backbone interact. energy: -2.078 local terms energy: -290.510461 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -79.716 Dist. restrs. and SS energy: 9.569 (S_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: 420 Temperature: 1.350000 Total energy: -884.212079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.212079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.498025 (E_RNA) where: Base-Base interactions energy: -599.158 where: short stacking energy: -251.074 Base-Backbone interact. energy: 3.378 local terms energy: -302.717732 where: bonds (distance) C4'-P energy: -62.520 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -78.231 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: 14.286 (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: 421 Temperature: 0.900000 Total energy: -1282.542968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.542968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.270344 (E_RNA) where: Base-Base interactions energy: -869.625 where: short stacking energy: -404.447 Base-Backbone interact. energy: -0.950 local terms energy: -414.695979 where: bonds (distance) C4'-P energy: -72.448 bonds (distance) P-C4' energy: -72.167 flat angles C4'-P-C4' energy: -88.142 flat angles P-C4'-P energy: -60.910 tors. eta vs tors. theta energy: -121.030 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1270.613256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.613256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.767809 (E_RNA) where: Base-Base interactions energy: -872.309 where: short stacking energy: -397.073 Base-Backbone interact. energy: -0.986 local terms energy: -399.473732 where: bonds (distance) C4'-P energy: -81.316 bonds (distance) P-C4' energy: -66.088 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -115.186 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1242.944289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.944289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.162388 (E_RNA) where: Base-Base interactions energy: -842.221 where: short stacking energy: -393.066 Base-Backbone interact. energy: -1.969 local terms energy: -400.971967 where: bonds (distance) C4'-P energy: -69.770 bonds (distance) P-C4' energy: -79.362 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -56.812 tors. eta vs tors. theta energy: -121.522 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1215.420844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.420844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.879356 (E_RNA) where: Base-Base interactions energy: -826.051 where: short stacking energy: -366.257 Base-Backbone interact. energy: -1.019 local terms energy: -390.809265 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -79.552 flat angles P-C4'-P energy: -58.440 tors. eta vs tors. theta energy: -110.905 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1168.841374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.841374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.835808 (E_RNA) where: Base-Base interactions energy: -804.611 where: short stacking energy: -349.261 Base-Backbone interact. energy: -0.885 local terms energy: -366.340284 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -50.126 tors. eta vs tors. theta energy: -107.084 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1151.587723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.587723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.770480 (E_RNA) where: Base-Base interactions energy: -797.129 where: short stacking energy: -349.051 Base-Backbone interact. energy: -1.240 local terms energy: -355.401488 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -104.636 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1162.874955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.874955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.606423 (E_RNA) where: Base-Base interactions energy: -806.266 where: short stacking energy: -358.148 Base-Backbone interact. energy: 0.010 local terms energy: -359.350815 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -67.940 flat angles C4'-P-C4' energy: -75.108 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -104.411 Dist. restrs. and SS energy: 2.731 (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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1064.653301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.653301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.040638 (E_RNA) where: Base-Base interactions energy: -755.950 where: short stacking energy: -327.990 Base-Backbone interact. energy: 1.141 local terms energy: -313.231238 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -65.956 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -90.157 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -964.885605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.885605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.491674 (E_RNA) where: Base-Base interactions energy: -665.840 where: short stacking energy: -274.038 Base-Backbone interact. energy: -0.211 local terms energy: -304.440801 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -68.689 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: 5.606 (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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -918.083182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.083182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.833910 (E_RNA) where: Base-Base interactions energy: -640.346 where: short stacking energy: -271.920 Base-Backbone interact. energy: 0.423 local terms energy: -288.911008 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -80.396 Dist. restrs. and SS energy: 10.751 (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: 422 Temperature: 0.900000 Total energy: -1293.956608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.956608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.807213 (E_RNA) where: Base-Base interactions energy: -861.872 where: short stacking energy: -397.112 Base-Backbone interact. energy: -1.499 local terms energy: -433.436013 where: bonds (distance) C4'-P energy: -78.596 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -88.495 flat angles P-C4'-P energy: -67.066 tors. eta vs tors. theta energy: -127.510 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1290.199414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.199414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.584277 (E_RNA) where: Base-Base interactions energy: -878.124 where: short stacking energy: -388.444 Base-Backbone interact. energy: 0.167 local terms energy: -414.627226 where: bonds (distance) C4'-P energy: -72.844 bonds (distance) P-C4' energy: -74.834 flat angles C4'-P-C4' energy: -83.431 flat angles P-C4'-P energy: -62.926 tors. eta vs tors. theta energy: -120.592 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1237.339350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.339350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.326850 (E_RNA) where: Base-Base interactions energy: -833.189 where: short stacking energy: -362.267 Base-Backbone interact. energy: -0.283 local terms energy: -406.854761 where: bonds (distance) C4'-P energy: -70.200 bonds (distance) P-C4' energy: -77.691 flat angles C4'-P-C4' energy: -83.474 flat angles P-C4'-P energy: -65.415 tors. eta vs tors. theta energy: -110.074 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1217.139074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.139074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.031128 (E_RNA) where: Base-Base interactions energy: -822.481 where: short stacking energy: -360.948 Base-Backbone interact. energy: -1.460 local terms energy: -395.089697 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -79.795 flat angles C4'-P-C4' energy: -83.147 flat angles P-C4'-P energy: -67.553 tors. eta vs tors. theta energy: -110.244 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1183.888559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.888559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.377991 (E_RNA) where: Base-Base interactions energy: -827.028 where: short stacking energy: -347.691 Base-Backbone interact. energy: -0.445 local terms energy: -358.904782 where: bonds (distance) C4'-P energy: -60.188 bonds (distance) P-C4' energy: -63.754 flat angles C4'-P-C4' energy: -72.414 flat angles P-C4'-P energy: -53.680 tors. eta vs tors. theta energy: -108.868 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1118.572736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.572736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.843890 (E_RNA) where: Base-Base interactions energy: -779.891 where: short stacking energy: -334.464 Base-Backbone interact. energy: 0.399 local terms energy: -341.351875 where: bonds (distance) C4'-P energy: -69.669 bonds (distance) P-C4' energy: -68.578 flat angles C4'-P-C4' energy: -76.379 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -94.528 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1124.050531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.050531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.244779 (E_RNA) where: Base-Base interactions energy: -766.167 where: short stacking energy: -342.594 Base-Backbone interact. energy: 0.012 local terms energy: -360.089899 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -99.630 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1069.580297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.580297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.703088 (E_RNA) where: Base-Base interactions energy: -735.301 where: short stacking energy: -322.891 Base-Backbone interact. energy: 2.380 local terms energy: -339.782399 where: bonds (distance) C4'-P energy: -66.273 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -97.903 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1000.622793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.622793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.966690 (E_RNA) where: Base-Base interactions energy: -690.653 where: short stacking energy: -292.966 Base-Backbone interact. energy: -2.366 local terms energy: -312.947871 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -77.370 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -916.915387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.915387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.623041 (E_RNA) where: Base-Base interactions energy: -635.385 where: short stacking energy: -257.232 Base-Backbone interact. energy: 3.116 local terms energy: -294.353569 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1298.254813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.254813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.936910 (E_RNA) where: Base-Base interactions energy: -884.288 where: short stacking energy: -392.481 Base-Backbone interact. energy: -0.063 local terms energy: -416.585979 where: bonds (distance) C4'-P energy: -67.366 bonds (distance) P-C4' energy: -72.607 flat angles C4'-P-C4' energy: -87.348 flat angles P-C4'-P energy: -65.746 tors. eta vs tors. theta energy: -123.518 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1276.910078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.910078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.368798 (E_RNA) where: Base-Base interactions energy: -872.773 where: short stacking energy: -377.813 Base-Backbone interact. energy: -1.818 local terms energy: -404.778104 where: bonds (distance) C4'-P energy: -71.509 bonds (distance) P-C4' energy: -79.400 flat angles C4'-P-C4' energy: -80.998 flat angles P-C4'-P energy: -59.450 tors. eta vs tors. theta energy: -113.422 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1225.828405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.828405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.882257 (E_RNA) where: Base-Base interactions energy: -834.387 where: short stacking energy: -371.614 Base-Backbone interact. energy: -0.529 local terms energy: -394.966420 where: bonds (distance) C4'-P energy: -61.774 bonds (distance) P-C4' energy: -82.187 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -58.424 tors. eta vs tors. theta energy: -109.266 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1207.285433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.285433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.309318 (E_RNA) where: Base-Base interactions energy: -822.239 where: short stacking energy: -367.993 Base-Backbone interact. energy: -0.724 local terms energy: -387.346811 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -79.647 flat angles C4'-P-C4' energy: -81.230 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -113.372 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1178.274956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.274956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.940172 (E_RNA) where: Base-Base interactions energy: -811.641 where: short stacking energy: -358.455 Base-Backbone interact. energy: -2.021 local terms energy: -366.278550 where: bonds (distance) C4'-P energy: -69.396 bonds (distance) P-C4' energy: -67.525 flat angles C4'-P-C4' energy: -79.736 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -103.470 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1142.078572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.078572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.514010 (E_RNA) where: Base-Base interactions energy: -797.951 where: short stacking energy: -339.593 Base-Backbone interact. energy: -0.857 local terms energy: -345.706221 where: bonds (distance) C4'-P energy: -63.146 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -73.355 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -106.599 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1105.695063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.695063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.730694 (E_RNA) where: Base-Base interactions energy: -755.675 where: short stacking energy: -330.632 Base-Backbone interact. energy: -0.613 local terms energy: -352.442814 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -66.437 flat angles C4'-P-C4' energy: -76.288 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -104.154 Dist. restrs. and SS energy: 3.036 (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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1064.649100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.649100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.990653 (E_RNA) where: Base-Base interactions energy: -750.765 where: short stacking energy: -311.916 Base-Backbone interact. energy: -1.182 local terms energy: -315.043061 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -66.252 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -89.368 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -974.216544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.216544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.602081 (E_RNA) where: Base-Base interactions energy: -671.216 where: short stacking energy: -274.505 Base-Backbone interact. energy: 0.377 local terms energy: -312.762713 where: bonds (distance) C4'-P energy: -63.457 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -65.294 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -83.743 Dist. restrs. and SS energy: 9.386 (S_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: 423 Temperature: 1.350000 Total energy: -908.841006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.841006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.627385 (E_RNA) where: Base-Base interactions energy: -626.675 where: short stacking energy: -258.069 Base-Backbone interact. energy: 0.326 local terms energy: -294.278381 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: 11.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1305.579874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.579874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.944231 (E_RNA) where: Base-Base interactions energy: -887.917 where: short stacking energy: -407.503 Base-Backbone interact. energy: -1.082 local terms energy: -419.944953 where: bonds (distance) C4'-P energy: -73.324 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -91.981 flat angles P-C4'-P energy: -61.476 tors. eta vs tors. theta energy: -123.464 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1276.240893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.240893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.914696 (E_RNA) where: Base-Base interactions energy: -853.226 where: short stacking energy: -394.417 Base-Backbone interact. energy: -1.212 local terms energy: -423.476708 where: bonds (distance) C4'-P energy: -70.017 bonds (distance) P-C4' energy: -78.716 flat angles C4'-P-C4' energy: -92.511 flat angles P-C4'-P energy: -61.216 tors. eta vs tors. theta energy: -121.017 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1233.653076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.653076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.822551 (E_RNA) where: Base-Base interactions energy: -845.606 where: short stacking energy: -377.679 Base-Backbone interact. energy: 0.740 local terms energy: -390.956290 where: bonds (distance) C4'-P energy: -65.254 bonds (distance) P-C4' energy: -68.094 flat angles C4'-P-C4' energy: -80.278 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -117.085 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1224.587189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.587189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.106863 (E_RNA) where: Base-Base interactions energy: -818.191 where: short stacking energy: -378.237 Base-Backbone interact. energy: -0.362 local terms energy: -408.553720 where: bonds (distance) C4'-P energy: -64.359 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -85.808 flat angles P-C4'-P energy: -61.961 tors. eta vs tors. theta energy: -123.933 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1176.959649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.959649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.561950 (E_RNA) where: Base-Base interactions energy: -803.522 where: short stacking energy: -363.582 Base-Backbone interact. energy: -0.689 local terms energy: -377.351803 where: bonds (distance) C4'-P energy: -70.664 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -81.727 flat angles P-C4'-P energy: -55.693 tors. eta vs tors. theta energy: -103.335 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1153.741732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.741732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.412020 (E_RNA) where: Base-Base interactions energy: -779.051 where: short stacking energy: -345.799 Base-Backbone interact. energy: -0.384 local terms energy: -375.977544 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -69.652 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -111.784 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1116.514555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.514555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.089944 (E_RNA) where: Base-Base interactions energy: -750.214 where: short stacking energy: -323.528 Base-Backbone interact. energy: -0.381 local terms energy: -367.494976 where: bonds (distance) C4'-P energy: -79.215 bonds (distance) P-C4' energy: -69.521 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -99.571 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1067.681236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.681236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.881277 (E_RNA) where: Base-Base interactions energy: -723.873 where: short stacking energy: -307.674 Base-Backbone interact. energy: -0.474 local terms energy: -348.534843 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -78.532 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -86.616 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -972.442642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.442642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.385554 (E_RNA) where: Base-Base interactions energy: -665.975 where: short stacking energy: -294.336 Base-Backbone interact. energy: -2.235 local terms energy: -312.175132 where: bonds (distance) C4'-P energy: -68.056 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -88.040 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -939.292159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.292159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.057810 (E_RNA) where: Base-Base interactions energy: -644.178 where: short stacking energy: -288.054 Base-Backbone interact. energy: 3.090 local terms energy: -302.970397 where: bonds (distance) C4'-P energy: -64.704 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -83.460 Dist. restrs. and SS energy: 4.766 (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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1287.496105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.496105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.642275 (E_RNA) where: Base-Base interactions energy: -851.601 where: short stacking energy: -386.350 Base-Backbone interact. energy: -1.835 local terms energy: -436.206541 where: bonds (distance) C4'-P energy: -83.413 bonds (distance) P-C4' energy: -79.964 flat angles C4'-P-C4' energy: -88.716 flat angles P-C4'-P energy: -66.895 tors. eta vs tors. theta energy: -117.218 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1262.012540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.012540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.535656 (E_RNA) where: Base-Base interactions energy: -847.648 where: short stacking energy: -361.669 Base-Backbone interact. energy: -2.109 local terms energy: -414.779283 where: bonds (distance) C4'-P energy: -79.508 bonds (distance) P-C4' energy: -69.775 flat angles C4'-P-C4' energy: -88.031 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -122.971 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1219.283101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.283101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.068824 (E_RNA) where: Base-Base interactions energy: -842.047 where: short stacking energy: -372.836 Base-Backbone interact. energy: -1.895 local terms energy: -378.126440 where: bonds (distance) C4'-P energy: -64.519 bonds (distance) P-C4' energy: -71.447 flat angles C4'-P-C4' energy: -77.837 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -112.580 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1220.384804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.384804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.430814 (E_RNA) where: Base-Base interactions energy: -841.512 where: short stacking energy: -377.788 Base-Backbone interact. energy: 1.308 local terms energy: -384.227137 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -84.987 flat angles P-C4'-P energy: -57.035 tors. eta vs tors. theta energy: -115.487 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1189.783377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.783377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.281810 (E_RNA) where: Base-Base interactions energy: -819.084 where: short stacking energy: -355.776 Base-Backbone interact. energy: -0.459 local terms energy: -373.738556 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -86.565 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -108.330 Dist. restrs. and SS energy: 3.498 (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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1205.062710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.062710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.828486 (E_RNA) where: Base-Base interactions energy: -823.949 where: short stacking energy: -363.420 Base-Backbone interact. energy: -1.135 local terms energy: -382.744574 where: bonds (distance) C4'-P energy: -74.653 bonds (distance) P-C4' energy: -63.101 flat angles C4'-P-C4' energy: -87.163 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -114.025 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1127.941811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.941811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.045180 (E_RNA) where: Base-Base interactions energy: -800.363 where: short stacking energy: -340.682 Base-Backbone interact. energy: 0.391 local terms energy: -331.073422 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -108.374 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1082.162787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.162787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.344819 (E_RNA) where: Base-Base interactions energy: -745.544 where: short stacking energy: -318.811 Base-Backbone interact. energy: 0.357 local terms energy: -340.157171 where: bonds (distance) C4'-P energy: -79.439 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -70.266 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -89.480 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -974.340086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.340086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.305363 (E_RNA) where: Base-Base interactions energy: -666.401 where: short stacking energy: -281.875 Base-Backbone interact. energy: -0.997 local terms energy: -315.906890 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -81.364 Dist. restrs. and SS energy: 8.965 (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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -906.572700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.572700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.908103 (E_RNA) where: Base-Base interactions energy: -626.991 where: short stacking energy: -280.830 Base-Backbone interact. energy: -0.805 local terms energy: -284.111817 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -65.628 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -74.254 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1285.182426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.842504 (E_RNA) where: Base-Base interactions energy: -872.981 where: short stacking energy: -401.631 Base-Backbone interact. energy: -1.003 local terms energy: -413.858749 where: bonds (distance) C4'-P energy: -76.435 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -84.656 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -127.125 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1259.036724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.036724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.604559 (E_RNA) where: Base-Base interactions energy: -853.206 where: short stacking energy: -391.501 Base-Backbone interact. energy: 0.113 local terms energy: -407.511457 where: bonds (distance) C4'-P energy: -67.300 bonds (distance) P-C4' energy: -73.975 flat angles C4'-P-C4' energy: -88.135 flat angles P-C4'-P energy: -61.938 tors. eta vs tors. theta energy: -116.163 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1235.515845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.515845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.413317 (E_RNA) where: Base-Base interactions energy: -839.633 where: short stacking energy: -377.845 Base-Backbone interact. energy: -0.871 local terms energy: -396.910154 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -74.925 flat angles C4'-P-C4' energy: -87.612 flat angles P-C4'-P energy: -61.039 tors. eta vs tors. theta energy: -112.311 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1201.654342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.654342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.683329 (E_RNA) where: Base-Base interactions energy: -819.689 where: short stacking energy: -373.745 Base-Backbone interact. energy: -0.473 local terms energy: -384.520950 where: bonds (distance) C4'-P energy: -71.258 bonds (distance) P-C4' energy: -65.003 flat angles C4'-P-C4' energy: -78.927 flat angles P-C4'-P energy: -50.617 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1187.916141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.916141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.402357 (E_RNA) where: Base-Base interactions energy: -807.211 where: short stacking energy: -360.535 Base-Backbone interact. energy: -0.499 local terms energy: -383.692923 where: bonds (distance) C4'-P energy: -67.761 bonds (distance) P-C4' energy: -71.115 flat angles C4'-P-C4' energy: -83.355 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -109.554 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1122.043421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.043421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.666261 (E_RNA) where: Base-Base interactions energy: -764.479 where: short stacking energy: -321.583 Base-Backbone interact. energy: -1.817 local terms energy: -360.369663 where: bonds (distance) C4'-P energy: -67.882 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -76.816 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -108.579 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1124.368252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.368252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.705703 (E_RNA) where: Base-Base interactions energy: -784.932 where: short stacking energy: -341.120 Base-Backbone interact. energy: -0.995 local terms energy: -340.778693 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -79.028 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -98.702 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1063.288365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.288365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.745634 (E_RNA) where: Base-Base interactions energy: -735.539 where: short stacking energy: -311.162 Base-Backbone interact. energy: -0.908 local terms energy: -330.298877 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -94.541 Dist. restrs. and SS energy: 3.457 (S_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: 426 Temperature: 1.300000 Total energy: -938.470020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.470020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.179210 (E_RNA) where: Base-Base interactions energy: -636.402 where: short stacking energy: -274.823 Base-Backbone interact. energy: -1.650 local terms energy: -310.126664 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -85.059 Dist. restrs. and SS energy: 9.709 (S_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: 426 Temperature: 1.350000 Total energy: -925.929538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.929538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.306950 (E_RNA) where: Base-Base interactions energy: -652.725 where: short stacking energy: -264.394 Base-Backbone interact. energy: -1.492 local terms energy: -277.090102 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: 5.377 (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: 427 Temperature: 0.900000 Total energy: -1284.010346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.010346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.484875 (E_RNA) where: Base-Base interactions energy: -871.268 where: short stacking energy: -405.679 Base-Backbone interact. energy: -0.649 local terms energy: -413.567852 where: bonds (distance) C4'-P energy: -67.674 bonds (distance) P-C4' energy: -68.340 flat angles C4'-P-C4' energy: -93.141 flat angles P-C4'-P energy: -66.521 tors. eta vs tors. theta energy: -117.892 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1268.027312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.027312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.351896 (E_RNA) where: Base-Base interactions energy: -867.545 where: short stacking energy: -386.191 Base-Backbone interact. energy: -0.758 local terms energy: -402.049407 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -73.479 flat angles C4'-P-C4' energy: -83.217 flat angles P-C4'-P energy: -57.130 tors. eta vs tors. theta energy: -120.782 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1235.471162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.471162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.106478 (E_RNA) where: Base-Base interactions energy: -837.415 where: short stacking energy: -378.097 Base-Backbone interact. energy: -1.105 local terms energy: -399.586696 where: bonds (distance) C4'-P energy: -65.822 bonds (distance) P-C4' energy: -76.103 flat angles C4'-P-C4' energy: -84.223 flat angles P-C4'-P energy: -59.880 tors. eta vs tors. theta energy: -113.559 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1194.830310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.830310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.003307 (E_RNA) where: Base-Base interactions energy: -820.952 where: short stacking energy: -368.858 Base-Backbone interact. energy: -0.653 local terms energy: -376.397942 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -74.367 flat angles C4'-P-C4' energy: -77.064 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -109.214 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1168.485399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.485399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.894549 (E_RNA) where: Base-Base interactions energy: -808.515 where: short stacking energy: -359.947 Base-Backbone interact. energy: 0.374 local terms energy: -361.753154 where: bonds (distance) C4'-P energy: -76.498 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -67.518 flat angles P-C4'-P energy: -51.305 tors. eta vs tors. theta energy: -107.383 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1193.943976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.943976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.894723 (E_RNA) where: Base-Base interactions energy: -808.721 where: short stacking energy: -358.110 Base-Backbone interact. energy: -1.454 local terms energy: -386.719012 where: bonds (distance) C4'-P energy: -75.007 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -85.712 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -101.672 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1095.542663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.542663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.055178 (E_RNA) where: Base-Base interactions energy: -747.856 where: short stacking energy: -315.697 Base-Backbone interact. energy: -1.487 local terms energy: -349.711715 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -84.037 flat angles P-C4'-P energy: -51.138 tors. eta vs tors. theta energy: -95.258 Dist. restrs. and SS energy: 3.513 (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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1024.271427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.271427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.805801 (E_RNA) where: Base-Base interactions energy: -708.087 where: short stacking energy: -308.438 Base-Backbone interact. energy: -1.413 local terms energy: -317.305636 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -57.814 tors. eta vs tors. theta energy: -91.625 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -962.921569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.921569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.770561 (E_RNA) where: Base-Base interactions energy: -650.687 where: short stacking energy: -266.208 Base-Backbone interact. energy: -0.825 local terms energy: -320.258508 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -67.249 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -940.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.322159 (E_RNA) where: Base-Base interactions energy: -640.325 where: short stacking energy: -258.540 Base-Backbone interact. energy: -2.252 local terms energy: -305.745645 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -67.579 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1309.509195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.509195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.979605 (E_RNA) where: Base-Base interactions energy: -890.175 where: short stacking energy: -412.040 Base-Backbone interact. energy: -0.970 local terms energy: -421.834183 where: bonds (distance) C4'-P energy: -73.623 bonds (distance) P-C4' energy: -74.942 flat angles C4'-P-C4' energy: -82.092 flat angles P-C4'-P energy: -67.465 tors. eta vs tors. theta energy: -123.712 Dist. restrs. and SS energy: 3.470 (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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1282.605034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.605034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.661638 (E_RNA) where: Base-Base interactions energy: -862.868 where: short stacking energy: -389.177 Base-Backbone interact. energy: 0.859 local terms energy: -422.652297 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -84.738 flat angles C4'-P-C4' energy: -87.626 flat angles P-C4'-P energy: -56.456 tors. eta vs tors. theta energy: -116.789 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1223.106378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.106378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.174502 (E_RNA) where: Base-Base interactions energy: -842.570 where: short stacking energy: -385.869 Base-Backbone interact. energy: 1.339 local terms energy: -384.944061 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -77.718 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -115.072 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1204.824056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.824056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.387575 (E_RNA) where: Base-Base interactions energy: -830.515 where: short stacking energy: -379.035 Base-Backbone interact. energy: -1.307 local terms energy: -375.566134 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -108.015 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1172.368559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.368559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.260415 (E_RNA) where: Base-Base interactions energy: -783.054 where: short stacking energy: -358.252 Base-Backbone interact. energy: -1.537 local terms energy: -391.669631 where: bonds (distance) C4'-P energy: -74.834 bonds (distance) P-C4' energy: -74.201 flat angles C4'-P-C4' energy: -80.556 flat angles P-C4'-P energy: -56.212 tors. eta vs tors. theta energy: -105.867 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1137.028565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.028565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.460165 (E_RNA) where: Base-Base interactions energy: -784.898 where: short stacking energy: -340.829 Base-Backbone interact. energy: -1.137 local terms energy: -354.425796 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -76.027 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -108.511 Dist. restrs. and SS energy: 3.432 (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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1119.800409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.800409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.273021 (E_RNA) where: Base-Base interactions energy: -765.445 where: short stacking energy: -314.178 Base-Backbone interact. energy: -0.051 local terms energy: -357.777591 where: bonds (distance) C4'-P energy: -68.996 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -50.676 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1049.287991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.287991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.681838 (E_RNA) where: Base-Base interactions energy: -714.356 where: short stacking energy: -300.896 Base-Backbone interact. energy: -0.082 local terms energy: -340.243774 where: bonds (distance) C4'-P energy: -70.818 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -86.102 Dist. restrs. and SS energy: 5.394 (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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -960.475898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.475898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.712733 (E_RNA) where: Base-Base interactions energy: -656.216 where: short stacking energy: -273.530 Base-Backbone interact. energy: 6.167 local terms energy: -320.663658 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -76.010 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -85.674 Dist. restrs. and SS energy: 10.237 (S_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: 428 Temperature: 1.350000 Total energy: -934.223522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.223522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.405699 (E_RNA) where: Base-Base interactions energy: -635.673 where: short stacking energy: -274.234 Base-Backbone interact. energy: -0.994 local terms energy: -306.738362 where: bonds (distance) C4'-P energy: -63.580 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1288.920044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.920044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.356991 (E_RNA) where: Base-Base interactions energy: -874.568 where: short stacking energy: -378.853 Base-Backbone interact. energy: -0.700 local terms energy: -416.089138 where: bonds (distance) C4'-P energy: -79.014 bonds (distance) P-C4' energy: -75.909 flat angles C4'-P-C4' energy: -87.291 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -114.840 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1244.577914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.577914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.703815 (E_RNA) where: Base-Base interactions energy: -830.527 where: short stacking energy: -366.041 Base-Backbone interact. energy: -1.647 local terms energy: -414.530681 where: bonds (distance) C4'-P energy: -78.733 bonds (distance) P-C4' energy: -82.033 flat angles C4'-P-C4' energy: -83.939 flat angles P-C4'-P energy: -55.463 tors. eta vs tors. theta energy: -114.363 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1242.821680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.821680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.884048 (E_RNA) where: Base-Base interactions energy: -839.004 where: short stacking energy: -367.921 Base-Backbone interact. energy: -1.143 local terms energy: -404.736440 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -85.615 flat angles P-C4'-P energy: -63.639 tors. eta vs tors. theta energy: -117.711 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1197.389799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.389799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.052508 (E_RNA) where: Base-Base interactions energy: -818.546 where: short stacking energy: -358.435 Base-Backbone interact. energy: -0.626 local terms energy: -380.880648 where: bonds (distance) C4'-P energy: -73.409 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -113.189 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1157.593778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.593778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.229752 (E_RNA) where: Base-Base interactions energy: -802.032 where: short stacking energy: -356.094 Base-Backbone interact. energy: -1.551 local terms energy: -357.646061 where: bonds (distance) C4'-P energy: -65.979 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -101.825 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1116.602248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.602248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.537148 (E_RNA) where: Base-Base interactions energy: -768.790 where: short stacking energy: -330.470 Base-Backbone interact. energy: 0.474 local terms energy: -351.220444 where: bonds (distance) C4'-P energy: -57.572 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -48.994 tors. eta vs tors. theta energy: -94.164 Dist. restrs. and SS energy: 2.935 (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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1107.473972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.473972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.480451 (E_RNA) where: Base-Base interactions energy: -760.281 where: short stacking energy: -334.848 Base-Backbone interact. energy: -0.135 local terms energy: -351.064685 where: bonds (distance) C4'-P energy: -65.683 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -73.702 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -97.946 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1073.594270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.594270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.431926 (E_RNA) where: Base-Base interactions energy: -723.211 where: short stacking energy: -309.057 Base-Backbone interact. energy: -0.946 local terms energy: -352.274631 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -76.944 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -101.516 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -927.353567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.353567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.562287 (E_RNA) where: Base-Base interactions energy: -639.953 where: short stacking energy: -253.102 Base-Backbone interact. energy: -0.322 local terms energy: -294.287462 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -897.014891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.014891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.991245 (E_RNA) where: Base-Base interactions energy: -622.599 where: short stacking energy: -278.052 Base-Backbone interact. energy: -1.361 local terms energy: -285.031823 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -63.461 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: 11.976 (S_DIST_RNA) chem. 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: -1284.400490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.400490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.659750 (E_RNA) where: Base-Base interactions energy: -890.761 where: short stacking energy: -396.437 Base-Backbone interact. energy: -0.973 local terms energy: -394.925977 where: bonds (distance) C4'-P energy: -68.900 bonds (distance) P-C4' energy: -70.418 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -55.025 tors. eta vs tors. theta energy: -121.443 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1279.905704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.905704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.022185 (E_RNA) where: Base-Base interactions energy: -880.065 where: short stacking energy: -402.545 Base-Backbone interact. energy: -1.097 local terms energy: -400.859426 where: bonds (distance) C4'-P energy: -66.569 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -90.118 flat angles P-C4'-P energy: -65.795 tors. eta vs tors. theta energy: -121.357 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1218.944358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.944358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.318549 (E_RNA) where: Base-Base interactions energy: -842.346 where: short stacking energy: -374.265 Base-Backbone interact. energy: -1.081 local terms energy: -378.891299 where: bonds (distance) C4'-P energy: -68.316 bonds (distance) P-C4' energy: -70.347 flat angles C4'-P-C4' energy: -72.298 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -107.949 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1195.236359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.236359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.858058 (E_RNA) where: Base-Base interactions energy: -811.785 where: short stacking energy: -360.973 Base-Backbone interact. energy: -1.189 local terms energy: -383.883818 where: bonds (distance) C4'-P energy: -68.146 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -114.422 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1168.451203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.451203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.162591 (E_RNA) where: Base-Base interactions energy: -798.521 where: short stacking energy: -370.816 Base-Backbone interact. energy: 1.781 local terms energy: -377.422353 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -68.646 flat angles C4'-P-C4' energy: -82.106 flat angles P-C4'-P energy: -58.685 tors. eta vs tors. theta energy: -107.924 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1169.549386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.549386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.328046 (E_RNA) where: Base-Base interactions energy: -794.694 where: short stacking energy: -353.751 Base-Backbone interact. energy: -0.175 local terms energy: -377.458850 where: bonds (distance) C4'-P energy: -63.424 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -78.468 flat angles P-C4'-P energy: -61.205 tors. eta vs tors. theta energy: -113.235 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1097.740238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.740238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.614413 (E_RNA) where: Base-Base interactions energy: -760.087 where: short stacking energy: -329.616 Base-Backbone interact. energy: -0.598 local terms energy: -340.929399 where: bonds (distance) C4'-P energy: -65.142 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -99.660 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1075.289577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.289577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.934558 (E_RNA) where: Base-Base interactions energy: -719.785 where: short stacking energy: -327.933 Base-Backbone interact. energy: -1.225 local terms energy: -357.925323 where: bonds (distance) C4'-P energy: -67.742 bonds (distance) P-C4' energy: -70.251 flat angles C4'-P-C4' energy: -71.960 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -103.616 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -971.012026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.012026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.888778 (E_RNA) where: Base-Base interactions energy: -679.005 where: short stacking energy: -277.830 Base-Backbone interact. energy: -0.336 local terms energy: -296.547399 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -72.365 Dist. restrs. and SS energy: 4.877 (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: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -878.307509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.307509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.233392 (E_RNA) where: Base-Base interactions energy: -614.838 where: short stacking energy: -242.680 Base-Backbone interact. energy: -1.803 local terms energy: -268.592616 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1265.865200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.865200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.552238 (E_RNA) where: Base-Base interactions energy: -858.020 where: short stacking energy: -400.229 Base-Backbone interact. energy: -0.339 local terms energy: -411.193653 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -79.055 flat angles C4'-P-C4' energy: -86.518 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -122.664 Dist. restrs. and SS energy: 3.687 (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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1249.081598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.081598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.697920 (E_RNA) where: Base-Base interactions energy: -853.610 where: short stacking energy: -384.312 Base-Backbone interact. energy: -0.685 local terms energy: -398.403071 where: bonds (distance) C4'-P energy: -64.321 bonds (distance) P-C4' energy: -74.863 flat angles C4'-P-C4' energy: -85.814 flat angles P-C4'-P energy: -55.773 tors. eta vs tors. theta energy: -117.631 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1224.848456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.848456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.839146 (E_RNA) where: Base-Base interactions energy: -833.076 where: short stacking energy: -364.523 Base-Backbone interact. energy: -2.422 local terms energy: -392.341021 where: bonds (distance) C4'-P energy: -79.311 bonds (distance) P-C4' energy: -61.522 flat angles C4'-P-C4' energy: -75.157 flat angles P-C4'-P energy: -65.124 tors. eta vs tors. theta energy: -111.227 Dist. restrs. and SS energy: 2.991 (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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1195.239752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.239752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.210116 (E_RNA) where: Base-Base interactions energy: -812.057 where: short stacking energy: -364.276 Base-Backbone interact. energy: -0.857 local terms energy: -384.295557 where: bonds (distance) C4'-P energy: -66.991 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -80.902 flat angles P-C4'-P energy: -53.432 tors. eta vs tors. theta energy: -116.842 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1175.452374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.452374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.117303 (E_RNA) where: Base-Base interactions energy: -822.328 where: short stacking energy: -369.717 Base-Backbone interact. energy: -0.061 local terms energy: -358.727631 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -63.930 flat angles C4'-P-C4' energy: -75.542 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -107.153 Dist. restrs. and SS energy: 5.665 (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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1130.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.108943 (E_RNA) where: Base-Base interactions energy: -780.425 where: short stacking energy: -330.025 Base-Backbone interact. energy: -0.706 local terms energy: -351.977619 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -85.650 flat angles P-C4'-P energy: -47.964 tors. eta vs tors. theta energy: -105.069 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1139.609245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.609245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.232230 (E_RNA) where: Base-Base interactions energy: -783.461 where: short stacking energy: -331.364 Base-Backbone interact. energy: -1.720 local terms energy: -356.051567 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -83.333 flat angles P-C4'-P energy: -59.174 tors. eta vs tors. theta energy: -104.776 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1078.300860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.300860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.308070 (E_RNA) where: Base-Base interactions energy: -753.552 where: short stacking energy: -318.696 Base-Backbone interact. energy: -0.611 local terms energy: -326.145692 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -73.504 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -99.480 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -997.059214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.059214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.773253 (E_RNA) where: Base-Base interactions energy: -676.536 where: short stacking energy: -289.895 Base-Backbone interact. energy: 2.717 local terms energy: -326.953906 where: bonds (distance) C4'-P energy: -67.165 bonds (distance) P-C4' energy: -65.158 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -48.319 tors. eta vs tors. theta energy: -85.768 Dist. restrs. and SS energy: 3.714 (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: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -864.459061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.459061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.715773 (E_RNA) where: Base-Base interactions energy: -604.157 where: short stacking energy: -249.167 Base-Backbone interact. energy: -1.570 local terms energy: -268.988666 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 10.257 (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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1274.912202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.912202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.382492 (E_RNA) where: Base-Base interactions energy: -856.123 where: short stacking energy: -390.706 Base-Backbone interact. energy: -0.714 local terms energy: -422.545540 where: bonds (distance) C4'-P energy: -73.354 bonds (distance) P-C4' energy: -80.025 flat angles C4'-P-C4' energy: -85.417 flat angles P-C4'-P energy: -68.378 tors. eta vs tors. theta energy: -115.371 Dist. restrs. and SS energy: 4.470 (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: 432 Temperature: 0.950000 Total energy: -1276.487651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.487651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.474964 (E_RNA) where: Base-Base interactions energy: -880.415 where: short stacking energy: -395.991 Base-Backbone interact. energy: -0.710 local terms energy: -397.349725 where: bonds (distance) C4'-P energy: -68.877 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -82.633 flat angles P-C4'-P energy: -58.433 tors. eta vs tors. theta energy: -117.094 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1250.432311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.432311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.902656 (E_RNA) where: Base-Base interactions energy: -852.651 where: short stacking energy: -371.799 Base-Backbone interact. energy: -1.109 local terms energy: -399.143114 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -85.165 flat angles P-C4'-P energy: -59.408 tors. eta vs tors. theta energy: -116.455 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1197.406673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.406673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.791238 (E_RNA) where: Base-Base interactions energy: -830.607 where: short stacking energy: -379.322 Base-Backbone interact. energy: -1.713 local terms energy: -367.470791 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -76.480 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -116.500 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1183.654483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.654483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.857183 (E_RNA) where: Base-Base interactions energy: -806.744 where: short stacking energy: -354.009 Base-Backbone interact. energy: -0.286 local terms energy: -378.827301 where: bonds (distance) C4'-P energy: -73.218 bonds (distance) P-C4' energy: -67.895 flat angles C4'-P-C4' energy: -76.706 flat angles P-C4'-P energy: -52.913 tors. eta vs tors. theta energy: -108.096 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1137.495871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.495871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.533274 (E_RNA) where: Base-Base interactions energy: -796.353 where: short stacking energy: -334.108 Base-Backbone interact. energy: -0.938 local terms energy: -343.242968 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -107.958 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1124.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.144542 (E_RNA) where: Base-Base interactions energy: -773.005 where: short stacking energy: -340.781 Base-Backbone interact. energy: -0.616 local terms energy: -353.524360 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -100.583 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1108.163749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.163749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.137607 (E_RNA) where: Base-Base interactions energy: -751.763 where: short stacking energy: -326.077 Base-Backbone interact. energy: -0.940 local terms energy: -357.434677 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -67.361 flat angles C4'-P-C4' energy: -75.056 flat angles P-C4'-P energy: -54.910 tors. eta vs tors. theta energy: -103.291 Dist. restrs. and SS energy: 1.974 (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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1030.720849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.720849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.573430 (E_RNA) where: Base-Base interactions energy: -730.530 where: short stacking energy: -295.142 Base-Backbone interact. energy: -1.885 local terms energy: -304.158356 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -49.410 tors. eta vs tors. theta energy: -85.001 Dist. restrs. and SS energy: 5.853 (S_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: 432 Temperature: 1.350000 Total energy: -871.117103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.117103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.878888 (E_RNA) where: Base-Base interactions energy: -610.841 where: short stacking energy: -258.971 Base-Backbone interact. energy: -0.202 local terms energy: -274.835825 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 14.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1294.561671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.561671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.359979 (E_RNA) where: Base-Base interactions energy: -875.934 where: short stacking energy: -395.982 Base-Backbone interact. energy: -1.847 local terms energy: -419.579536 where: bonds (distance) C4'-P energy: -70.806 bonds (distance) P-C4' energy: -77.686 flat angles C4'-P-C4' energy: -91.913 flat angles P-C4'-P energy: -59.218 tors. eta vs tors. theta energy: -119.956 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1272.583427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.583427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.114473 (E_RNA) where: Base-Base interactions energy: -865.994 where: short stacking energy: -397.245 Base-Backbone interact. energy: -0.650 local terms energy: -407.470632 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -73.869 flat angles C4'-P-C4' energy: -85.099 flat angles P-C4'-P energy: -68.490 tors. eta vs tors. theta energy: -121.506 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1239.144191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.144191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.983089 (E_RNA) where: Base-Base interactions energy: -848.102 where: short stacking energy: -382.533 Base-Backbone interact. energy: -0.639 local terms energy: -393.241737 where: bonds (distance) C4'-P energy: -68.293 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -83.387 flat angles P-C4'-P energy: -56.073 tors. eta vs tors. theta energy: -118.155 Dist. restrs. and SS energy: 2.839 (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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1202.982215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.982215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.908292 (E_RNA) where: Base-Base interactions energy: -830.084 where: short stacking energy: -365.791 Base-Backbone interact. energy: -1.136 local terms energy: -374.688500 where: bonds (distance) C4'-P energy: -66.884 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -86.569 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -115.730 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1174.055970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.055970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.917709 (E_RNA) where: Base-Base interactions energy: -797.573 where: short stacking energy: -344.194 Base-Backbone interact. energy: 1.738 local terms energy: -382.081818 where: bonds (distance) C4'-P energy: -72.802 bonds (distance) P-C4' energy: -70.575 flat angles C4'-P-C4' energy: -81.740 flat angles P-C4'-P energy: -49.817 tors. eta vs tors. theta energy: -107.148 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1150.020271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.020271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.585799 (E_RNA) where: Base-Base interactions energy: -790.182 where: short stacking energy: -341.106 Base-Backbone interact. energy: -1.541 local terms energy: -359.862889 where: bonds (distance) C4'-P energy: -74.046 bonds (distance) P-C4' energy: -63.425 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -103.909 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1099.239842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.239842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.659382 (E_RNA) where: Base-Base interactions energy: -751.137 where: short stacking energy: -328.765 Base-Backbone interact. energy: -0.315 local terms energy: -351.207710 where: bonds (distance) C4'-P energy: -64.440 bonds (distance) P-C4' energy: -73.178 flat angles C4'-P-C4' energy: -76.790 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -103.586 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1104.492155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.492155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.739006 (E_RNA) where: Base-Base interactions energy: -759.367 where: short stacking energy: -331.016 Base-Backbone interact. energy: -0.910 local terms energy: -346.462536 where: bonds (distance) C4'-P energy: -58.545 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -98.200 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -996.717965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.717965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.489577 (E_RNA) where: Base-Base interactions energy: -703.592 where: short stacking energy: -294.307 Base-Backbone interact. energy: -0.535 local terms energy: -296.362085 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -45.833 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -881.338270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.338270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.864299 (E_RNA) where: Base-Base interactions energy: -616.703 where: short stacking energy: -243.621 Base-Backbone interact. energy: 3.575 local terms energy: -275.736353 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1290.206546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.206546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.946230 (E_RNA) where: Base-Base interactions energy: -866.334 where: short stacking energy: -392.960 Base-Backbone interact. energy: -1.395 local terms energy: -424.217086 where: bonds (distance) C4'-P energy: -73.805 bonds (distance) P-C4' energy: -71.259 flat angles C4'-P-C4' energy: -95.987 flat angles P-C4'-P energy: -62.017 tors. eta vs tors. theta energy: -121.149 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1280.610208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.610208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.787121 (E_RNA) where: Base-Base interactions energy: -863.102 where: short stacking energy: -391.477 Base-Backbone interact. energy: -0.663 local terms energy: -419.021760 where: bonds (distance) C4'-P energy: -79.173 bonds (distance) P-C4' energy: -73.764 flat angles C4'-P-C4' energy: -88.229 flat angles P-C4'-P energy: -59.677 tors. eta vs tors. theta energy: -118.180 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1237.981731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.981731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.230165 (E_RNA) where: Base-Base interactions energy: -852.139 where: short stacking energy: -383.429 Base-Backbone interact. energy: -0.368 local terms energy: -387.723515 where: bonds (distance) C4'-P energy: -63.076 bonds (distance) P-C4' energy: -72.939 flat angles C4'-P-C4' energy: -83.949 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -113.918 Dist. restrs. and SS energy: 2.248 (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: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1224.270176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.270176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.697773 (E_RNA) where: Base-Base interactions energy: -831.350 where: short stacking energy: -363.946 Base-Backbone interact. energy: -1.382 local terms energy: -393.965784 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -81.006 flat angles P-C4'-P energy: -63.857 tors. eta vs tors. theta energy: -114.430 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1163.165293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.165293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.086145 (E_RNA) where: Base-Base interactions energy: -801.928 where: short stacking energy: -341.349 Base-Backbone interact. energy: -1.753 local terms energy: -361.404993 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -72.184 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -57.056 tors. eta vs tors. theta energy: -107.514 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1168.098372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.098372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.901114 (E_RNA) where: Base-Base interactions energy: -780.307 where: short stacking energy: -350.068 Base-Backbone interact. energy: 0.151 local terms energy: -389.744864 where: bonds (distance) C4'-P energy: -72.130 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -80.455 flat angles P-C4'-P energy: -53.725 tors. eta vs tors. theta energy: -112.136 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1131.251189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.251189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.715354 (E_RNA) where: Base-Base interactions energy: -785.103 where: short stacking energy: -356.468 Base-Backbone interact. energy: 0.037 local terms energy: -349.649059 where: bonds (distance) C4'-P energy: -59.562 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -79.470 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -105.212 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1088.229983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.229983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.411741 (E_RNA) where: Base-Base interactions energy: -750.550 where: short stacking energy: -315.832 Base-Backbone interact. energy: -0.424 local terms energy: -340.437942 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -73.379 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -95.890 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1004.404042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.404042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.108711 (E_RNA) where: Base-Base interactions energy: -710.927 where: short stacking energy: -293.626 Base-Backbone interact. energy: 0.081 local terms energy: -299.262377 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -83.423 Dist. restrs. and SS energy: 5.705 (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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -884.733619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.733619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.469632 (E_RNA) where: Base-Base interactions energy: -595.482 where: short stacking energy: -239.333 Base-Backbone interact. energy: 0.582 local terms energy: -302.569705 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -69.743 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -66.705 Dist. restrs. and SS energy: 12.736 (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: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1280.995525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.995525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.586020 (E_RNA) where: Base-Base interactions energy: -878.549 where: short stacking energy: -389.895 Base-Backbone interact. energy: -1.211 local terms energy: -403.826018 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -79.893 flat angles C4'-P-C4' energy: -91.199 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -118.298 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1249.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.286144 (E_RNA) where: Base-Base interactions energy: -855.020 where: short stacking energy: -386.206 Base-Backbone interact. energy: 0.471 local terms energy: -397.736802 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -67.206 flat angles C4'-P-C4' energy: -84.342 flat angles P-C4'-P energy: -60.049 tors. eta vs tors. theta energy: -120.843 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1223.897491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.897491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.201055 (E_RNA) where: Base-Base interactions energy: -839.305 where: short stacking energy: -373.200 Base-Backbone interact. energy: -0.748 local terms energy: -386.148174 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -70.759 flat angles C4'-P-C4' energy: -82.415 flat angles P-C4'-P energy: -61.258 tors. eta vs tors. theta energy: -113.092 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1202.736480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.736480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.991409 (E_RNA) where: Base-Base interactions energy: -815.767 where: short stacking energy: -364.239 Base-Backbone interact. energy: 0.598 local terms energy: -389.822404 where: bonds (distance) C4'-P energy: -74.392 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -83.720 flat angles P-C4'-P energy: -54.694 tors. eta vs tors. theta energy: -110.145 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1185.238931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.238931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.170765 (E_RNA) where: Base-Base interactions energy: -818.756 where: short stacking energy: -354.195 Base-Backbone interact. energy: -0.236 local terms energy: -370.178965 where: bonds (distance) C4'-P energy: -66.669 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -114.322 Dist. restrs. and SS energy: 3.932 (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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1161.006226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.006226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.222750 (E_RNA) where: Base-Base interactions energy: -798.846 where: short stacking energy: -347.612 Base-Backbone interact. energy: -2.518 local terms energy: -362.858766 where: bonds (distance) C4'-P energy: -69.674 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -77.559 flat angles P-C4'-P energy: -57.185 tors. eta vs tors. theta energy: -104.043 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1165.782675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.784835 (E_RNA) where: Base-Base interactions energy: -778.933 where: short stacking energy: -339.665 Base-Backbone interact. energy: -0.731 local terms energy: -388.120728 where: bonds (distance) C4'-P energy: -71.863 bonds (distance) P-C4' energy: -66.302 flat angles C4'-P-C4' energy: -82.728 flat angles P-C4'-P energy: -55.086 tors. eta vs tors. theta energy: -112.143 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1097.563325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.563325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.546652 (E_RNA) where: Base-Base interactions energy: -772.556 where: short stacking energy: -328.826 Base-Backbone interact. energy: 0.565 local terms energy: -328.555404 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -101.261 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1020.396048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.396048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.489587 (E_RNA) where: Base-Base interactions energy: -706.264 where: short stacking energy: -296.788 Base-Backbone interact. energy: -0.498 local terms energy: -321.726969 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -66.703 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -84.993 Dist. restrs. and SS energy: 8.094 (S_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: 435 Temperature: 1.350000 Total energy: -891.586506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.586506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.809104 (E_RNA) where: Base-Base interactions energy: -619.249 where: short stacking energy: -252.156 Base-Backbone interact. energy: -0.796 local terms energy: -280.763670 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -72.006 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1279.632311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.632311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.227046 (E_RNA) where: Base-Base interactions energy: -859.563 where: short stacking energy: -402.196 Base-Backbone interact. energy: -0.096 local terms energy: -422.568419 where: bonds (distance) C4'-P energy: -76.279 bonds (distance) P-C4' energy: -73.705 flat angles C4'-P-C4' energy: -87.910 flat angles P-C4'-P energy: -60.300 tors. eta vs tors. theta energy: -124.374 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1254.526639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.526639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.435504 (E_RNA) where: Base-Base interactions energy: -845.775 where: short stacking energy: -392.046 Base-Backbone interact. energy: -0.985 local terms energy: -409.675091 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -77.575 flat angles C4'-P-C4' energy: -83.956 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -128.008 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1243.404101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.404101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.828643 (E_RNA) where: Base-Base interactions energy: -852.715 where: short stacking energy: -393.446 Base-Backbone interact. energy: 0.538 local terms energy: -393.650889 where: bonds (distance) C4'-P energy: -67.732 bonds (distance) P-C4' energy: -69.905 flat angles C4'-P-C4' energy: -82.837 flat angles P-C4'-P energy: -57.485 tors. eta vs tors. theta energy: -115.691 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1203.687221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.687221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.903888 (E_RNA) where: Base-Base interactions energy: -830.997 where: short stacking energy: -355.863 Base-Backbone interact. energy: -0.626 local terms energy: -374.280507 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -85.740 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -104.879 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1221.290284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.290284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.264244 (E_RNA) where: Base-Base interactions energy: -828.626 where: short stacking energy: -361.760 Base-Backbone interact. energy: -0.408 local terms energy: -395.230183 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -77.576 flat angles C4'-P-C4' energy: -92.173 flat angles P-C4'-P energy: -57.983 tors. eta vs tors. theta energy: -109.857 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1136.673984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.673984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.455120 (E_RNA) where: Base-Base interactions energy: -763.963 where: short stacking energy: -332.645 Base-Backbone interact. energy: -1.639 local terms energy: -373.852808 where: bonds (distance) C4'-P energy: -66.278 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -82.262 flat angles P-C4'-P energy: -52.178 tors. eta vs tors. theta energy: -105.458 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1117.172961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.172961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.610819 (E_RNA) where: Base-Base interactions energy: -768.645 where: short stacking energy: -347.816 Base-Backbone interact. energy: -0.961 local terms energy: -350.004958 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -78.401 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -110.076 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1065.753666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.753666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.263066 (E_RNA) where: Base-Base interactions energy: -744.978 where: short stacking energy: -309.317 Base-Backbone interact. energy: -1.100 local terms energy: -326.184564 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -93.815 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1026.023792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.023792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.944255 (E_RNA) where: Base-Base interactions energy: -723.766 where: short stacking energy: -296.628 Base-Backbone interact. energy: -2.034 local terms energy: -304.144382 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -70.242 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -92.438 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -929.731701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.731701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.390501 (E_RNA) where: Base-Base interactions energy: -644.772 where: short stacking energy: -271.896 Base-Backbone interact. energy: -0.584 local terms energy: -291.034676 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -73.973 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1299.236287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.381180 (E_RNA) where: Base-Base interactions energy: -878.312 where: short stacking energy: -397.380 Base-Backbone interact. energy: -1.145 local terms energy: -421.923680 where: bonds (distance) C4'-P energy: -71.368 bonds (distance) P-C4' energy: -80.986 flat angles C4'-P-C4' energy: -82.082 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -122.094 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1257.668817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.668817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.539133 (E_RNA) where: Base-Base interactions energy: -853.863 where: short stacking energy: -388.854 Base-Backbone interact. energy: -0.935 local terms energy: -405.740965 where: bonds (distance) C4'-P energy: -75.833 bonds (distance) P-C4' energy: -74.219 flat angles C4'-P-C4' energy: -81.300 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -119.012 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1240.605989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.605989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.722796 (E_RNA) where: Base-Base interactions energy: -847.466 where: short stacking energy: -354.048 Base-Backbone interact. energy: -1.783 local terms energy: -393.474368 where: bonds (distance) C4'-P energy: -63.206 bonds (distance) P-C4' energy: -73.295 flat angles C4'-P-C4' energy: -83.938 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -110.320 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1226.243521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.243521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.354991 (E_RNA) where: Base-Base interactions energy: -846.243 where: short stacking energy: -374.579 Base-Backbone interact. energy: 1.017 local terms energy: -384.129034 where: bonds (distance) C4'-P energy: -65.493 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -58.172 tors. eta vs tors. theta energy: -119.395 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1172.284408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.284408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.978573 (E_RNA) where: Base-Base interactions energy: -800.506 where: short stacking energy: -342.193 Base-Backbone interact. energy: -2.682 local terms energy: -372.791434 where: bonds (distance) C4'-P energy: -71.017 bonds (distance) P-C4' energy: -76.676 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -50.190 tors. eta vs tors. theta energy: -101.616 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1147.670113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.670113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.753554 (E_RNA) where: Base-Base interactions energy: -798.261 where: short stacking energy: -342.375 Base-Backbone interact. energy: 2.568 local terms energy: -355.060287 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -77.152 flat angles P-C4'-P energy: -50.062 tors. eta vs tors. theta energy: -104.285 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1110.487385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.487385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.900880 (E_RNA) where: Base-Base interactions energy: -752.075 where: short stacking energy: -316.328 Base-Backbone interact. energy: -3.530 local terms energy: -357.296293 where: bonds (distance) C4'-P energy: -68.824 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -103.086 Dist. restrs. and SS energy: 2.413 (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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1063.493450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.493450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.491510 (E_RNA) where: Base-Base interactions energy: -714.860 where: short stacking energy: -299.876 Base-Backbone interact. energy: -1.408 local terms energy: -350.223451 where: bonds (distance) C4'-P energy: -75.075 bonds (distance) P-C4' energy: -61.455 flat angles C4'-P-C4' energy: -75.411 flat angles P-C4'-P energy: -50.805 tors. eta vs tors. theta energy: -87.478 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1048.140347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.140347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.224249 (E_RNA) where: Base-Base interactions energy: -721.777 where: short stacking energy: -290.060 Base-Backbone interact. energy: 4.085 local terms energy: -333.532697 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -63.566 flat angles P-C4'-P energy: -46.882 tors. eta vs tors. theta energy: -97.683 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -925.111397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.111397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.335062 (E_RNA) where: Base-Base interactions energy: -642.472 where: short stacking energy: -271.423 Base-Backbone interact. energy: 0.592 local terms energy: -292.455778 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -77.915 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -70.796 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1302.423072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.423072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.597156 (E_RNA) where: Base-Base interactions energy: -873.739 where: short stacking energy: -388.203 Base-Backbone interact. energy: -1.589 local terms energy: -429.269219 where: bonds (distance) C4'-P energy: -75.463 bonds (distance) P-C4' energy: -70.696 flat angles C4'-P-C4' energy: -92.118 flat angles P-C4'-P energy: -67.584 tors. eta vs tors. theta energy: -123.407 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1246.232550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.232550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.373763 (E_RNA) where: Base-Base interactions energy: -841.425 where: short stacking energy: -396.157 Base-Backbone interact. energy: -0.726 local terms energy: -407.223322 where: bonds (distance) C4'-P energy: -75.231 bonds (distance) P-C4' energy: -62.596 flat angles C4'-P-C4' energy: -88.713 flat angles P-C4'-P energy: -54.675 tors. eta vs tors. theta energy: -126.009 Dist. restrs. and SS energy: 3.141 (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: 438 Temperature: 1.000000 Total energy: -1244.946978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.946978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.776587 (E_RNA) where: Base-Base interactions energy: -858.376 where: short stacking energy: -385.412 Base-Backbone interact. energy: 0.232 local terms energy: -389.632455 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -72.356 flat angles C4'-P-C4' energy: -81.176 flat angles P-C4'-P energy: -56.244 tors. eta vs tors. theta energy: -112.629 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1192.895769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.895769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.620808 (E_RNA) where: Base-Base interactions energy: -817.083 where: short stacking energy: -366.137 Base-Backbone interact. energy: 1.698 local terms energy: -380.235607 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -79.185 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -101.475 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1165.187291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.187291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.188805 (E_RNA) where: Base-Base interactions energy: -804.520 where: short stacking energy: -339.166 Base-Backbone interact. energy: 2.515 local terms energy: -365.183433 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -69.574 flat angles C4'-P-C4' energy: -72.757 flat angles P-C4'-P energy: -56.749 tors. eta vs tors. theta energy: -97.593 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1125.366006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.366006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.974208 (E_RNA) where: Base-Base interactions energy: -784.503 where: short stacking energy: -338.044 Base-Backbone interact. energy: -0.430 local terms energy: -344.041956 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -58.119 tors. eta vs tors. theta energy: -100.013 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1101.476466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.476466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.894582 (E_RNA) where: Base-Base interactions energy: -753.549 where: short stacking energy: -314.322 Base-Backbone interact. energy: -0.106 local terms energy: -353.240189 where: bonds (distance) C4'-P energy: -69.426 bonds (distance) P-C4' energy: -62.835 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -47.613 tors. eta vs tors. theta energy: -98.628 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1071.953980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.953980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.015278 (E_RNA) where: Base-Base interactions energy: -744.668 where: short stacking energy: -324.706 Base-Backbone interact. energy: 0.481 local terms energy: -330.828207 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -69.380 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -98.278 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1015.394585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.394585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.743449 (E_RNA) where: Base-Base interactions energy: -712.720 where: short stacking energy: -302.335 Base-Backbone interact. energy: 0.190 local terms energy: -306.214131 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -84.688 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -910.461065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.461065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.878703 (E_RNA) where: Base-Base interactions energy: -614.906 where: short stacking energy: -264.680 Base-Backbone interact. energy: -0.562 local terms energy: -302.410923 where: bonds (distance) C4'-P energy: -62.076 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -74.290 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1296.274006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.274006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.903603 (E_RNA) where: Base-Base interactions energy: -876.986 where: short stacking energy: -405.556 Base-Backbone interact. energy: -1.180 local terms energy: -419.737578 where: bonds (distance) C4'-P energy: -71.195 bonds (distance) P-C4' energy: -79.748 flat angles C4'-P-C4' energy: -87.890 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -129.803 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1255.261817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.261817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.774755 (E_RNA) where: Base-Base interactions energy: -865.883 where: short stacking energy: -384.970 Base-Backbone interact. energy: 0.658 local terms energy: -392.550073 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -83.866 flat angles P-C4'-P energy: -59.400 tors. eta vs tors. theta energy: -117.967 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1243.640795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.640795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.400037 (E_RNA) where: Base-Base interactions energy: -853.333 where: short stacking energy: -376.611 Base-Backbone interact. energy: -0.983 local terms energy: -393.083549 where: bonds (distance) C4'-P energy: -69.234 bonds (distance) P-C4' energy: -75.320 flat angles C4'-P-C4' energy: -86.085 flat angles P-C4'-P energy: -54.361 tors. eta vs tors. theta energy: -108.084 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1225.412752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.412752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.985932 (E_RNA) where: Base-Base interactions energy: -809.890 where: short stacking energy: -350.247 Base-Backbone interact. energy: -1.797 local terms energy: -416.299180 where: bonds (distance) C4'-P energy: -72.520 bonds (distance) P-C4' energy: -88.406 flat angles C4'-P-C4' energy: -84.988 flat angles P-C4'-P energy: -56.850 tors. eta vs tors. theta energy: -113.536 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1166.142461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.142461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.521996 (E_RNA) where: Base-Base interactions energy: -796.380 where: short stacking energy: -356.168 Base-Backbone interact. energy: -2.197 local terms energy: -370.944666 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -72.968 flat angles C4'-P-C4' energy: -81.840 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -105.229 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1138.470670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.470670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.925259 (E_RNA) where: Base-Base interactions energy: -770.013 where: short stacking energy: -338.236 Base-Backbone interact. energy: -0.898 local terms energy: -371.014530 where: bonds (distance) C4'-P energy: -72.516 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -78.199 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -109.445 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1136.845791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.913777 (E_RNA) where: Base-Base interactions energy: -786.781 where: short stacking energy: -351.223 Base-Backbone interact. energy: 0.171 local terms energy: -353.303178 where: bonds (distance) C4'-P energy: -63.744 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -70.285 flat angles P-C4'-P energy: -49.573 tors. eta vs tors. theta energy: -102.445 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1052.535150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.535150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.654212 (E_RNA) where: Base-Base interactions energy: -716.274 where: short stacking energy: -301.131 Base-Backbone interact. energy: -0.957 local terms energy: -339.423204 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -73.597 flat angles P-C4'-P energy: -59.522 tors. eta vs tors. theta energy: -93.955 Dist. restrs. and SS energy: 4.119 (S_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: 439 Temperature: 1.300000 Total energy: -1028.291980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.291980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.911275 (E_RNA) where: Base-Base interactions energy: -695.621 where: short stacking energy: -307.045 Base-Backbone interact. energy: 0.426 local terms energy: -338.716565 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -74.240 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -83.752 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -867.326946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.326946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.059218 (E_RNA) where: Base-Base interactions energy: -602.945 where: short stacking energy: -262.158 Base-Backbone interact. energy: 2.274 local terms energy: -281.388387 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -72.497 Dist. restrs. and SS energy: 14.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1279.709482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.709482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.690711 (E_RNA) where: Base-Base interactions energy: -859.519 where: short stacking energy: -388.146 Base-Backbone interact. energy: -1.321 local terms energy: -421.850829 where: bonds (distance) C4'-P energy: -75.231 bonds (distance) P-C4' energy: -72.523 flat angles C4'-P-C4' energy: -87.916 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -126.741 Dist. restrs. and SS energy: 2.981 (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: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1276.608192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.608192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.008462 (E_RNA) where: Base-Base interactions energy: -870.948 where: short stacking energy: -393.556 Base-Backbone interact. energy: -0.830 local terms energy: -407.230002 where: bonds (distance) C4'-P energy: -64.606 bonds (distance) P-C4' energy: -75.132 flat angles C4'-P-C4' energy: -86.619 flat angles P-C4'-P energy: -62.081 tors. eta vs tors. theta energy: -118.791 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1228.909381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.909381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.942701 (E_RNA) where: Base-Base interactions energy: -830.032 where: short stacking energy: -380.175 Base-Backbone interact. energy: -0.534 local terms energy: -400.376761 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -83.268 flat angles C4'-P-C4' energy: -85.432 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -114.336 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1199.104887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.104887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.837409 (E_RNA) where: Base-Base interactions energy: -829.773 where: short stacking energy: -369.873 Base-Backbone interact. energy: -0.883 local terms energy: -371.181298 where: bonds (distance) C4'-P energy: -65.361 bonds (distance) P-C4' energy: -73.299 flat angles C4'-P-C4' energy: -72.703 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -112.225 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1177.892475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.892475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.919933 (E_RNA) where: Base-Base interactions energy: -808.226 where: short stacking energy: -359.360 Base-Backbone interact. energy: -0.659 local terms energy: -371.035482 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -55.777 tors. eta vs tors. theta energy: -116.471 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1138.034734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.034734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.853294 (E_RNA) where: Base-Base interactions energy: -777.878 where: short stacking energy: -329.006 Base-Backbone interact. energy: -0.677 local terms energy: -363.298539 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -80.427 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -98.141 Dist. restrs. and SS energy: 3.819 (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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1115.100849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.100849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.375435 (E_RNA) where: Base-Base interactions energy: -755.164 where: short stacking energy: -320.575 Base-Backbone interact. energy: -2.822 local terms energy: -359.389342 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -69.739 flat angles C4'-P-C4' energy: -73.904 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -99.391 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1079.375531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.375531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.687285 (E_RNA) where: Base-Base interactions energy: -750.782 where: short stacking energy: -313.677 Base-Backbone interact. energy: -2.694 local terms energy: -329.211638 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -67.680 flat angles C4'-P-C4' energy: -74.569 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -88.878 Dist. restrs. and SS energy: 3.312 (S_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: 440 Temperature: 1.300000 Total energy: -1038.800045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.800045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.747501 (E_RNA) where: Base-Base interactions energy: -728.858 where: short stacking energy: -312.623 Base-Backbone interact. energy: 0.152 local terms energy: -313.041870 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -95.301 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -862.306754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.306754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.357437 (E_RNA) where: Base-Base interactions energy: -590.672 where: short stacking energy: -241.973 Base-Backbone interact. energy: -2.426 local terms energy: -280.259381 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -69.602 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 11.051 (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: 441 Temperature: 0.900000 Total energy: -1289.289171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.289171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.109731 (E_RNA) where: Base-Base interactions energy: -883.327 where: short stacking energy: -406.027 Base-Backbone interact. energy: -0.878 local terms energy: -407.905228 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -82.231 flat angles C4'-P-C4' energy: -82.046 flat angles P-C4'-P energy: -56.484 tors. eta vs tors. theta energy: -117.231 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1279.335928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.335928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.736932 (E_RNA) where: Base-Base interactions energy: -868.778 where: short stacking energy: -396.919 Base-Backbone interact. energy: -0.302 local terms energy: -413.656319 where: bonds (distance) C4'-P energy: -72.335 bonds (distance) P-C4' energy: -80.963 flat angles C4'-P-C4' energy: -86.210 flat angles P-C4'-P energy: -53.432 tors. eta vs tors. theta energy: -120.716 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1236.212087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.212087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.389209 (E_RNA) where: Base-Base interactions energy: -836.948 where: short stacking energy: -375.178 Base-Backbone interact. energy: -0.127 local terms energy: -401.314457 where: bonds (distance) C4'-P energy: -60.179 bonds (distance) P-C4' energy: -77.687 flat angles C4'-P-C4' energy: -87.571 flat angles P-C4'-P energy: -57.767 tors. eta vs tors. theta energy: -118.111 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1189.835865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.835865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.204151 (E_RNA) where: Base-Base interactions energy: -811.587 where: short stacking energy: -355.973 Base-Backbone interact. energy: 0.421 local terms energy: -381.038248 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -73.661 flat angles C4'-P-C4' energy: -72.873 flat angles P-C4'-P energy: -62.758 tors. eta vs tors. theta energy: -108.126 Dist. restrs. and SS energy: 2.368 (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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1188.090348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.090348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.352758 (E_RNA) where: Base-Base interactions energy: -831.064 where: short stacking energy: -371.625 Base-Backbone interact. energy: -0.294 local terms energy: -358.994931 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -111.544 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1144.329126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.329126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.278511 (E_RNA) where: Base-Base interactions energy: -781.139 where: short stacking energy: -344.807 Base-Backbone interact. energy: -0.496 local terms energy: -365.643826 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -87.654 flat angles P-C4'-P energy: -57.107 tors. eta vs tors. theta energy: -106.910 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1126.040633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.040633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.944866 (E_RNA) where: Base-Base interactions energy: -787.571 where: short stacking energy: -328.740 Base-Backbone interact. energy: -0.606 local terms energy: -342.767256 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -69.712 flat angles C4'-P-C4' energy: -78.220 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -102.549 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1095.060963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.060963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.451584 (E_RNA) where: Base-Base interactions energy: -749.399 where: short stacking energy: -320.553 Base-Backbone interact. energy: -1.231 local terms energy: -346.821534 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -74.256 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -93.596 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1030.479773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.479773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.825349 (E_RNA) where: Base-Base interactions energy: -710.799 where: short stacking energy: -291.353 Base-Backbone interact. energy: 2.261 local terms energy: -324.286687 where: bonds (distance) C4'-P energy: -67.979 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -86.100 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -910.847636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.847636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.814826 (E_RNA) where: Base-Base interactions energy: -645.398 where: short stacking energy: -263.263 Base-Backbone interact. energy: 0.385 local terms energy: -281.801176 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: 15.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1320.759973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.759973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.039772 (E_RNA) where: Base-Base interactions energy: -900.834 where: short stacking energy: -405.913 Base-Backbone interact. energy: 0.092 local terms energy: -422.297651 where: bonds (distance) C4'-P energy: -69.829 bonds (distance) P-C4' energy: -78.861 flat angles C4'-P-C4' energy: -95.253 flat angles P-C4'-P energy: -54.108 tors. eta vs tors. theta energy: -124.246 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1247.095401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.095401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.135334 (E_RNA) where: Base-Base interactions energy: -840.197 where: short stacking energy: -378.145 Base-Backbone interact. energy: 1.193 local terms energy: -411.131713 where: bonds (distance) C4'-P energy: -71.539 bonds (distance) P-C4' energy: -77.760 flat angles C4'-P-C4' energy: -83.478 flat angles P-C4'-P energy: -62.418 tors. eta vs tors. theta energy: -115.938 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1233.508558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.508558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.084938 (E_RNA) where: Base-Base interactions energy: -856.647 where: short stacking energy: -372.321 Base-Backbone interact. energy: -0.831 local terms energy: -378.606674 where: bonds (distance) C4'-P energy: -76.580 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -57.350 tors. eta vs tors. theta energy: -108.058 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1209.277976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.277976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.443387 (E_RNA) where: Base-Base interactions energy: -832.045 where: short stacking energy: -372.901 Base-Backbone interact. energy: 0.706 local terms energy: -381.104369 where: bonds (distance) C4'-P energy: -71.479 bonds (distance) P-C4' energy: -65.869 flat angles C4'-P-C4' energy: -76.089 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -110.856 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1180.638042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.638042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.444701 (E_RNA) where: Base-Base interactions energy: -812.909 where: short stacking energy: -365.550 Base-Backbone interact. energy: -1.693 local terms energy: -368.842440 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -75.232 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -119.135 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1136.247082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.247082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.463517 (E_RNA) where: Base-Base interactions energy: -764.929 where: short stacking energy: -340.630 Base-Backbone interact. energy: -1.346 local terms energy: -372.188353 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -76.658 flat angles C4'-P-C4' energy: -81.752 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -98.319 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1136.992416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.992416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.193004 (E_RNA) where: Base-Base interactions energy: -782.400 where: short stacking energy: -340.146 Base-Backbone interact. energy: -0.781 local terms energy: -358.012918 where: bonds (distance) C4'-P energy: -63.631 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -100.484 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1092.994714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.994714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.000645 (E_RNA) where: Base-Base interactions energy: -745.314 where: short stacking energy: -301.659 Base-Backbone interact. energy: -0.488 local terms energy: -350.198242 where: bonds (distance) C4'-P energy: -73.693 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -52.037 tors. eta vs tors. theta energy: -97.561 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1032.046583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.046583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.858418 (E_RNA) where: Base-Base interactions energy: -713.652 where: short stacking energy: -301.250 Base-Backbone interact. energy: -0.435 local terms energy: -319.771538 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -75.845 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -88.129 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -898.172359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.172359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.831436 (E_RNA) where: Base-Base interactions energy: -609.130 where: short stacking energy: -260.440 Base-Backbone interact. energy: 0.849 local terms energy: -304.550953 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 14.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1282.779195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.779195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.514388 (E_RNA) where: Base-Base interactions energy: -869.710 where: short stacking energy: -402.375 Base-Backbone interact. energy: -0.930 local terms energy: -414.875156 where: bonds (distance) C4'-P energy: -75.323 bonds (distance) P-C4' energy: -76.565 flat angles C4'-P-C4' energy: -88.561 flat angles P-C4'-P energy: -60.801 tors. eta vs tors. theta energy: -113.625 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1252.058361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.058361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.377722 (E_RNA) where: Base-Base interactions energy: -850.530 where: short stacking energy: -385.732 Base-Backbone interact. energy: -1.061 local terms energy: -403.787355 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -82.063 flat angles C4'-P-C4' energy: -85.476 flat angles P-C4'-P energy: -61.845 tors. eta vs tors. theta energy: -112.910 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1256.126014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.126014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.351393 (E_RNA) where: Base-Base interactions energy: -858.068 where: short stacking energy: -379.791 Base-Backbone interact. energy: -0.494 local terms energy: -399.789144 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -91.833 flat angles P-C4'-P energy: -56.608 tors. eta vs tors. theta energy: -112.155 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1203.498543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.498543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.538452 (E_RNA) where: Base-Base interactions energy: -821.177 where: short stacking energy: -348.160 Base-Backbone interact. energy: -0.901 local terms energy: -383.460336 where: bonds (distance) C4'-P energy: -71.060 bonds (distance) P-C4' energy: -68.730 flat angles C4'-P-C4' energy: -76.135 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -106.249 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1180.864222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.864222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.771313 (E_RNA) where: Base-Base interactions energy: -811.324 where: short stacking energy: -352.977 Base-Backbone interact. energy: 0.654 local terms energy: -374.100707 where: bonds (distance) C4'-P energy: -77.846 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -110.273 Dist. restrs. and SS energy: 3.907 (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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1160.179511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.179511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.376063 (E_RNA) where: Base-Base interactions energy: -791.917 where: short stacking energy: -353.163 Base-Backbone interact. energy: -1.518 local terms energy: -368.940805 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -78.414 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -110.225 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1081.004844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.004844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.981793 (E_RNA) where: Base-Base interactions energy: -755.629 where: short stacking energy: -333.309 Base-Backbone interact. energy: 0.137 local terms energy: -328.489553 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -73.605 flat angles C4'-P-C4' energy: -79.084 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -82.807 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1066.609917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.609917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.189812 (E_RNA) where: Base-Base interactions energy: -735.665 where: short stacking energy: -322.828 Base-Backbone interact. energy: -1.087 local terms energy: -332.437766 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -99.394 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1074.098219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.098219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.498521 (E_RNA) where: Base-Base interactions energy: -731.913 where: short stacking energy: -312.601 Base-Backbone interact. energy: -0.248 local terms energy: -344.337031 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -78.389 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -96.952 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -881.374361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.374361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.014672 (E_RNA) where: Base-Base interactions energy: -582.899 where: short stacking energy: -245.326 Base-Backbone interact. energy: -0.829 local terms energy: -310.286104 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -74.660 Dist. restrs. and SS energy: 12.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1275.771911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.771911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.900257 (E_RNA) where: Base-Base interactions energy: -852.712 where: short stacking energy: -393.793 Base-Backbone interact. energy: -2.545 local terms energy: -422.643038 where: bonds (distance) C4'-P energy: -78.613 bonds (distance) P-C4' energy: -72.241 flat angles C4'-P-C4' energy: -89.346 flat angles P-C4'-P energy: -65.257 tors. eta vs tors. theta energy: -117.186 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1271.983321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.983321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.923231 (E_RNA) where: Base-Base interactions energy: -860.040 where: short stacking energy: -386.370 Base-Backbone interact. energy: -1.517 local terms energy: -413.366538 where: bonds (distance) C4'-P energy: -71.193 bonds (distance) P-C4' energy: -68.966 flat angles C4'-P-C4' energy: -82.869 flat angles P-C4'-P energy: -70.552 tors. eta vs tors. theta energy: -119.786 Dist. restrs. and SS energy: 2.940 (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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1213.454329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.454329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.810921 (E_RNA) where: Base-Base interactions energy: -826.613 where: short stacking energy: -371.853 Base-Backbone interact. energy: -0.788 local terms energy: -388.409611 where: bonds (distance) C4'-P energy: -71.422 bonds (distance) P-C4' energy: -71.244 flat angles C4'-P-C4' energy: -81.201 flat angles P-C4'-P energy: -53.903 tors. eta vs tors. theta energy: -110.640 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1222.694176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.694176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.679760 (E_RNA) where: Base-Base interactions energy: -834.815 where: short stacking energy: -370.946 Base-Backbone interact. energy: -1.519 local terms energy: -388.345388 where: bonds (distance) C4'-P energy: -62.148 bonds (distance) P-C4' energy: -78.241 flat angles C4'-P-C4' energy: -83.711 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -114.060 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1181.808287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.808287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.133929 (E_RNA) where: Base-Base interactions energy: -793.557 where: short stacking energy: -339.803 Base-Backbone interact. energy: 1.228 local terms energy: -391.804561 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -76.979 flat angles C4'-P-C4' energy: -85.751 flat angles P-C4'-P energy: -61.775 tors. eta vs tors. theta energy: -104.796 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1178.143626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.143626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.825535 (E_RNA) where: Base-Base interactions energy: -799.595 where: short stacking energy: -361.285 Base-Backbone interact. energy: -1.083 local terms energy: -380.147484 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -73.808 flat angles C4'-P-C4' energy: -80.278 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -118.133 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1060.252923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.252923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.534525 (E_RNA) where: Base-Base interactions energy: -726.902 where: short stacking energy: -307.758 Base-Backbone interact. energy: 0.710 local terms energy: -337.342427 where: bonds (distance) C4'-P energy: -73.188 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -90.365 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1102.881694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.881694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.856784 (E_RNA) where: Base-Base interactions energy: -762.119 where: short stacking energy: -329.424 Base-Backbone interact. energy: -1.036 local terms energy: -341.702338 where: bonds (distance) C4'-P energy: -61.717 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -98.285 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1055.620946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.620946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.397672 (E_RNA) where: Base-Base interactions energy: -745.973 where: short stacking energy: -310.804 Base-Backbone interact. energy: 0.838 local terms energy: -314.262966 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -89.302 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -916.067044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.067044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.214456 (E_RNA) where: Base-Base interactions energy: -622.232 where: short stacking energy: -254.925 Base-Backbone interact. energy: -0.294 local terms energy: -300.687835 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -50.348 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1290.909195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.909195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.619075 (E_RNA) where: Base-Base interactions energy: -881.079 where: short stacking energy: -408.513 Base-Backbone interact. energy: 0.034 local terms energy: -411.573613 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -76.446 flat angles C4'-P-C4' energy: -85.587 flat angles P-C4'-P energy: -63.020 tors. eta vs tors. theta energy: -122.499 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1250.087567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.087567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.826598 (E_RNA) where: Base-Base interactions energy: -863.417 where: short stacking energy: -380.724 Base-Backbone interact. energy: -1.163 local terms energy: -389.246987 where: bonds (distance) C4'-P energy: -72.465 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -84.611 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -122.315 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1240.395881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.395881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.079647 (E_RNA) where: Base-Base interactions energy: -847.104 where: short stacking energy: -376.204 Base-Backbone interact. energy: -0.729 local terms energy: -396.247248 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -73.742 flat angles C4'-P-C4' energy: -82.876 flat angles P-C4'-P energy: -63.735 tors. eta vs tors. theta energy: -120.950 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1202.740624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.740624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.345807 (E_RNA) where: Base-Base interactions energy: -824.109 where: short stacking energy: -367.960 Base-Backbone interact. energy: -0.530 local terms energy: -380.707249 where: bonds (distance) C4'-P energy: -73.432 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -83.050 flat angles P-C4'-P energy: -63.203 tors. eta vs tors. theta energy: -103.937 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1203.618172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.618172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.412188 (E_RNA) where: Base-Base interactions energy: -810.413 where: short stacking energy: -362.494 Base-Backbone interact. energy: 0.159 local terms energy: -396.158024 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -77.369 flat angles C4'-P-C4' energy: -84.271 flat angles P-C4'-P energy: -57.994 tors. eta vs tors. theta energy: -112.692 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1163.884894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.884894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.426545 (E_RNA) where: Base-Base interactions energy: -785.319 where: short stacking energy: -343.707 Base-Backbone interact. energy: 0.368 local terms energy: -380.475939 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -80.234 flat angles P-C4'-P energy: -60.793 tors. eta vs tors. theta energy: -112.957 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1062.057584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.057584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.772695 (E_RNA) where: Base-Base interactions energy: -744.477 where: short stacking energy: -331.416 Base-Backbone interact. energy: -1.240 local terms energy: -323.056016 where: bonds (distance) C4'-P energy: -61.364 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -94.766 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1108.785704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.785704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.769014 (E_RNA) where: Base-Base interactions energy: -767.463 where: short stacking energy: -340.040 Base-Backbone interact. energy: -1.603 local terms energy: -341.703454 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -66.001 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -108.249 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1044.641846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.641846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.714227 (E_RNA) where: Base-Base interactions energy: -732.586 where: short stacking energy: -312.702 Base-Backbone interact. energy: 5.544 local terms energy: -321.672326 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -90.662 Dist. restrs. and SS energy: 4.072 (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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -895.967319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.967319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.637771 (E_RNA) where: Base-Base interactions energy: -619.191 where: short stacking energy: -266.083 Base-Backbone interact. energy: 3.007 local terms energy: -289.453751 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1298.349106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.349106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.250361 (E_RNA) where: Base-Base interactions energy: -874.395 where: short stacking energy: -402.347 Base-Backbone interact. energy: -0.248 local terms energy: -425.607273 where: bonds (distance) C4'-P energy: -77.419 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -84.007 flat angles P-C4'-P energy: -66.009 tors. eta vs tors. theta energy: -124.770 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1256.466887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.466887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.643086 (E_RNA) where: Base-Base interactions energy: -836.401 where: short stacking energy: -379.030 Base-Backbone interact. energy: -2.043 local terms energy: -421.198962 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -75.718 flat angles C4'-P-C4' energy: -82.296 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -127.934 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1231.054993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.054993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.090071 (E_RNA) where: Base-Base interactions energy: -834.955 where: short stacking energy: -379.686 Base-Backbone interact. energy: -0.784 local terms energy: -397.351373 where: bonds (distance) C4'-P energy: -70.640 bonds (distance) P-C4' energy: -72.597 flat angles C4'-P-C4' energy: -80.661 flat angles P-C4'-P energy: -56.180 tors. eta vs tors. theta energy: -117.274 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1205.749923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.749923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.120357 (E_RNA) where: Base-Base interactions energy: -828.177 where: short stacking energy: -360.375 Base-Backbone interact. energy: 0.915 local terms energy: -380.858308 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -88.126 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -105.757 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1228.033358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.033358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.276256 (E_RNA) where: Base-Base interactions energy: -852.197 where: short stacking energy: -375.355 Base-Backbone interact. energy: 0.719 local terms energy: -378.798360 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -68.766 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -55.150 tors. eta vs tors. theta energy: -111.032 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1117.306758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.306758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.186927 (E_RNA) where: Base-Base interactions energy: -763.968 where: short stacking energy: -332.718 Base-Backbone interact. energy: -1.147 local terms energy: -354.071935 where: bonds (distance) C4'-P energy: -69.660 bonds (distance) P-C4' energy: -65.318 flat angles C4'-P-C4' energy: -74.103 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -96.137 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1119.988920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.988920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.940857 (E_RNA) where: Base-Base interactions energy: -789.884 where: short stacking energy: -329.413 Base-Backbone interact. energy: 0.014 local terms energy: -334.070035 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -82.920 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -104.917 Dist. restrs. and SS energy: 3.952 (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: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1042.063641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.063641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.994938 (E_RNA) where: Base-Base interactions energy: -732.733 where: short stacking energy: -307.889 Base-Backbone interact. energy: -1.271 local terms energy: -312.991503 where: bonds (distance) C4'-P energy: -68.136 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -65.206 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -83.143 Dist. restrs. and SS energy: 4.931 (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: 446 Temperature: 1.300000 Total energy: -1042.984371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.984371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.233325 (E_RNA) where: Base-Base interactions energy: -710.751 where: short stacking energy: -294.219 Base-Backbone interact. energy: -1.583 local terms energy: -335.899010 where: bonds (distance) C4'-P energy: -64.397 bonds (distance) P-C4' energy: -67.745 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -80.885 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -864.916403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.916403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.530602 (E_RNA) where: Base-Base interactions energy: -576.102 where: short stacking energy: -238.611 Base-Backbone interact. energy: -0.683 local terms energy: -299.745581 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -63.719 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -66.659 Dist. restrs. and SS energy: 11.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1276.902712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.902712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.645987 (E_RNA) where: Base-Base interactions energy: -865.629 where: short stacking energy: -391.047 Base-Backbone interact. energy: -1.170 local terms energy: -413.847348 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -72.564 flat angles C4'-P-C4' energy: -86.460 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -126.676 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1251.290792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.290792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.620434 (E_RNA) where: Base-Base interactions energy: -861.620 where: short stacking energy: -387.673 Base-Backbone interact. energy: 3.725 local terms energy: -396.724837 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -80.558 flat angles C4'-P-C4' energy: -83.107 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -114.782 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1230.681398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.681398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.875773 (E_RNA) where: Base-Base interactions energy: -827.622 where: short stacking energy: -377.175 Base-Backbone interact. energy: -1.444 local terms energy: -403.809158 where: bonds (distance) C4'-P energy: -72.166 bonds (distance) P-C4' energy: -79.057 flat angles C4'-P-C4' energy: -85.378 flat angles P-C4'-P energy: -57.780 tors. eta vs tors. theta energy: -109.429 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1205.477294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.477294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.490476 (E_RNA) where: Base-Base interactions energy: -834.668 where: short stacking energy: -369.143 Base-Backbone interact. energy: -0.635 local terms energy: -372.187305 where: bonds (distance) C4'-P energy: -60.287 bonds (distance) P-C4' energy: -62.406 flat angles C4'-P-C4' energy: -85.275 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -112.878 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1179.694948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.694948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.197968 (E_RNA) where: Base-Base interactions energy: -806.727 where: short stacking energy: -351.571 Base-Backbone interact. energy: -0.326 local terms energy: -375.144727 where: bonds (distance) C4'-P energy: -67.095 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -81.559 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -110.006 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1147.704644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.704644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.019667 (E_RNA) where: Base-Base interactions energy: -785.457 where: short stacking energy: -341.977 Base-Backbone interact. energy: -0.578 local terms energy: -363.983991 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -83.798 flat angles P-C4'-P energy: -50.449 tors. eta vs tors. theta energy: -109.719 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1126.967136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.967136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.458497 (E_RNA) where: Base-Base interactions energy: -774.569 where: short stacking energy: -350.324 Base-Backbone interact. energy: -0.949 local terms energy: -353.940483 where: bonds (distance) C4'-P energy: -67.989 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 2.491 (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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1055.011160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.011160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.503891 (E_RNA) where: Base-Base interactions energy: -735.135 where: short stacking energy: -303.502 Base-Backbone interact. energy: -0.148 local terms energy: -322.221139 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -70.404 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -98.435 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1037.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.494412 (E_RNA) where: Base-Base interactions energy: -741.948 where: short stacking energy: -314.759 Base-Backbone interact. energy: -0.663 local terms energy: -296.884374 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -68.790 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -91.093 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -889.226887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.226887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.849320 (E_RNA) where: Base-Base interactions energy: -629.452 where: short stacking energy: -273.436 Base-Backbone interact. energy: -0.161 local terms energy: -276.235909 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -65.369 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -75.742 Dist. restrs. and SS energy: 16.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1274.687562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.687562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.880824 (E_RNA) where: Base-Base interactions energy: -880.359 where: short stacking energy: -401.716 Base-Backbone interact. energy: -0.701 local terms energy: -395.820263 where: bonds (distance) C4'-P energy: -76.157 bonds (distance) P-C4' energy: -67.707 flat angles C4'-P-C4' energy: -81.876 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -114.340 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1265.219593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.219593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.494256 (E_RNA) where: Base-Base interactions energy: -850.819 where: short stacking energy: -380.759 Base-Backbone interact. energy: -0.093 local terms energy: -416.581379 where: bonds (distance) C4'-P energy: -79.512 bonds (distance) P-C4' energy: -71.041 flat angles C4'-P-C4' energy: -92.670 flat angles P-C4'-P energy: -58.140 tors. eta vs tors. theta energy: -115.218 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1237.385005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.385005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.818002 (E_RNA) where: Base-Base interactions energy: -838.816 where: short stacking energy: -366.401 Base-Backbone interact. energy: -1.304 local terms energy: -399.698273 where: bonds (distance) C4'-P energy: -66.914 bonds (distance) P-C4' energy: -72.468 flat angles C4'-P-C4' energy: -81.301 flat angles P-C4'-P energy: -64.753 tors. eta vs tors. theta energy: -114.262 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1221.266839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.266839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.110813 (E_RNA) where: Base-Base interactions energy: -826.050 where: short stacking energy: -373.675 Base-Backbone interact. energy: -0.780 local terms energy: -398.279991 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -72.328 flat angles C4'-P-C4' energy: -84.966 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -119.199 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1196.919290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.919290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.979186 (E_RNA) where: Base-Base interactions energy: -833.738 where: short stacking energy: -375.420 Base-Backbone interact. energy: -0.706 local terms energy: -364.534825 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -86.611 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -110.774 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1164.139297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.139297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.786007 (E_RNA) where: Base-Base interactions energy: -792.004 where: short stacking energy: -349.344 Base-Backbone interact. energy: -0.367 local terms energy: -373.414654 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -74.796 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -113.798 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1109.559935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.559935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.729989 (E_RNA) where: Base-Base interactions energy: -768.834 where: short stacking energy: -330.349 Base-Backbone interact. energy: -0.702 local terms energy: -342.194037 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -101.044 Dist. restrs. and SS energy: 2.170 (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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1074.087866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.087866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.919596 (E_RNA) where: Base-Base interactions energy: -733.389 where: short stacking energy: -309.831 Base-Backbone interact. energy: -0.804 local terms energy: -342.725886 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -73.327 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -99.521 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1066.452640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.452640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.897787 (E_RNA) where: Base-Base interactions energy: -731.355 where: short stacking energy: -307.365 Base-Backbone interact. energy: -1.148 local terms energy: -337.394954 where: bonds (distance) C4'-P energy: -68.236 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -75.716 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -99.083 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -873.589233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.589233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.149156 (E_RNA) where: Base-Base interactions energy: -601.524 where: short stacking energy: -267.438 Base-Backbone interact. energy: 0.216 local terms energy: -283.841421 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -61.935 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 11.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1279.134602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.134602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.444786 (E_RNA) where: Base-Base interactions energy: -863.211 where: short stacking energy: -385.079 Base-Backbone interact. energy: -0.900 local terms energy: -418.334043 where: bonds (distance) C4'-P energy: -87.739 bonds (distance) P-C4' energy: -82.981 flat angles C4'-P-C4' energy: -79.693 flat angles P-C4'-P energy: -53.851 tors. eta vs tors. theta energy: -114.069 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1257.221037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.221037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.889293 (E_RNA) where: Base-Base interactions energy: -848.077 where: short stacking energy: -387.957 Base-Backbone interact. energy: -1.239 local terms energy: -409.573648 where: bonds (distance) C4'-P energy: -68.724 bonds (distance) P-C4' energy: -78.089 flat angles C4'-P-C4' energy: -81.643 flat angles P-C4'-P energy: -64.658 tors. eta vs tors. theta energy: -116.460 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1226.687013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.687013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.629265 (E_RNA) where: Base-Base interactions energy: -832.568 where: short stacking energy: -376.579 Base-Backbone interact. energy: -2.159 local terms energy: -394.902469 where: bonds (distance) C4'-P energy: -65.139 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -84.552 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -118.681 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1210.102086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.102086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.265494 (E_RNA) where: Base-Base interactions energy: -819.084 where: short stacking energy: -379.570 Base-Backbone interact. energy: -1.178 local terms energy: -394.003110 where: bonds (distance) C4'-P energy: -70.691 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -85.165 flat angles P-C4'-P energy: -63.573 tors. eta vs tors. theta energy: -111.741 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1190.040864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.040864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.427993 (E_RNA) where: Base-Base interactions energy: -820.756 where: short stacking energy: -359.901 Base-Backbone interact. energy: -0.842 local terms energy: -370.829846 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -64.611 flat angles C4'-P-C4' energy: -80.578 flat angles P-C4'-P energy: -50.214 tors. eta vs tors. theta energy: -115.806 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1132.788775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.788775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.058583 (E_RNA) where: Base-Base interactions energy: -789.325 where: short stacking energy: -336.023 Base-Backbone interact. energy: -0.213 local terms energy: -345.520154 where: bonds (distance) C4'-P energy: -62.336 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -71.975 flat angles P-C4'-P energy: -54.381 tors. eta vs tors. theta energy: -99.520 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1148.360729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.360729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.208607 (E_RNA) where: Base-Base interactions energy: -783.278 where: short stacking energy: -335.998 Base-Backbone interact. energy: -0.638 local terms energy: -367.293042 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -79.073 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -116.900 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1093.819504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.819504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.999367 (E_RNA) where: Base-Base interactions energy: -774.263 where: short stacking energy: -342.924 Base-Backbone interact. energy: -0.476 local terms energy: -322.260590 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -97.387 Dist. restrs. and SS energy: 3.180 (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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1070.035014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.327728 (E_RNA) where: Base-Base interactions energy: -758.203 where: short stacking energy: -327.916 Base-Backbone interact. energy: -2.486 local terms energy: -312.638362 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -74.108 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -86.679 Dist. restrs. and SS energy: 3.293 (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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -913.241785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.241785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.662902 (E_RNA) where: Base-Base interactions energy: -611.393 where: short stacking energy: -261.084 Base-Backbone interact. energy: 0.763 local terms energy: -317.033244 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -72.742 flat angles P-C4'-P energy: -45.784 tors. eta vs tors. theta energy: -80.898 Dist. restrs. and SS energy: 14.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1265.419106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.419106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.585698 (E_RNA) where: Base-Base interactions energy: -850.139 where: short stacking energy: -381.129 Base-Backbone interact. energy: -0.088 local terms energy: -418.359122 where: bonds (distance) C4'-P energy: -75.478 bonds (distance) P-C4' energy: -78.930 flat angles C4'-P-C4' energy: -83.330 flat angles P-C4'-P energy: -64.086 tors. eta vs tors. theta energy: -116.535 Dist. restrs. and SS energy: 3.167 (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: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1243.849687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.849687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.724576 (E_RNA) where: Base-Base interactions energy: -842.754 where: short stacking energy: -369.276 Base-Backbone interact. energy: -0.381 local terms energy: -402.589465 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -61.921 tors. eta vs tors. theta energy: -118.823 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1227.549944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.549944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.441031 (E_RNA) where: Base-Base interactions energy: -854.002 where: short stacking energy: -369.222 Base-Backbone interact. energy: -1.373 local terms energy: -375.066115 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -76.555 flat angles C4'-P-C4' energy: -75.953 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -107.389 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1206.432392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.432392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.827564 (E_RNA) where: Base-Base interactions energy: -822.707 where: short stacking energy: -376.073 Base-Backbone interact. energy: 0.628 local terms energy: -386.748965 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -68.893 flat angles C4'-P-C4' energy: -85.321 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -114.905 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1190.009943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.009943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.674746 (E_RNA) where: Base-Base interactions energy: -816.018 where: short stacking energy: -368.308 Base-Backbone interact. energy: 1.549 local terms energy: -377.205828 where: bonds (distance) C4'-P energy: -71.679 bonds (distance) P-C4' energy: -65.024 flat angles C4'-P-C4' energy: -68.538 flat angles P-C4'-P energy: -62.628 tors. eta vs tors. theta energy: -109.337 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1157.919436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.919436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.995825 (E_RNA) where: Base-Base interactions energy: -793.690 where: short stacking energy: -355.017 Base-Backbone interact. energy: -0.306 local terms energy: -367.000078 where: bonds (distance) C4'-P energy: -69.847 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -52.017 tors. eta vs tors. theta energy: -110.036 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1146.728823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.728823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.986856 (E_RNA) where: Base-Base interactions energy: -783.427 where: short stacking energy: -350.365 Base-Backbone interact. energy: -0.286 local terms energy: -370.273965 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -104.709 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1070.315395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.315395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.001977 (E_RNA) where: Base-Base interactions energy: -751.220 where: short stacking energy: -329.654 Base-Backbone interact. energy: 1.068 local terms energy: -321.849598 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -93.184 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1082.690364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.690364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.740781 (E_RNA) where: Base-Base interactions energy: -755.096 where: short stacking energy: -324.447 Base-Backbone interact. energy: -1.070 local terms energy: -328.574439 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -72.588 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -104.264 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -861.105358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.105358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.916233 (E_RNA) where: Base-Base interactions energy: -602.727 where: short stacking energy: -254.472 Base-Backbone interact. energy: -0.506 local terms energy: -270.683050 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1279.872916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.872916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.685696 (E_RNA) where: Base-Base interactions energy: -870.645 where: short stacking energy: -397.495 Base-Backbone interact. energy: -1.293 local terms energy: -409.747953 where: bonds (distance) C4'-P energy: -75.004 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -88.327 flat angles P-C4'-P energy: -60.617 tors. eta vs tors. theta energy: -121.041 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1266.312864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.312864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.332272 (E_RNA) where: Base-Base interactions energy: -853.307 where: short stacking energy: -375.537 Base-Backbone interact. energy: -0.230 local terms energy: -414.795271 where: bonds (distance) C4'-P energy: -78.632 bonds (distance) P-C4' energy: -77.156 flat angles C4'-P-C4' energy: -83.992 flat angles P-C4'-P energy: -57.690 tors. eta vs tors. theta energy: -117.325 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1235.319651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.319651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.544593 (E_RNA) where: Base-Base interactions energy: -838.685 where: short stacking energy: -384.212 Base-Backbone interact. energy: -0.224 local terms energy: -399.635019 where: bonds (distance) C4'-P energy: -75.298 bonds (distance) P-C4' energy: -69.911 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -55.328 tors. eta vs tors. theta energy: -121.572 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1212.052004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.052004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.573569 (E_RNA) where: Base-Base interactions energy: -840.030 where: short stacking energy: -380.541 Base-Backbone interact. energy: -1.720 local terms energy: -371.824503 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -78.348 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -112.576 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1193.716324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.716324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.330630 (E_RNA) where: Base-Base interactions energy: -823.779 where: short stacking energy: -358.263 Base-Backbone interact. energy: -0.461 local terms energy: -373.090647 where: bonds (distance) C4'-P energy: -71.817 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -75.022 flat angles P-C4'-P energy: -50.111 tors. eta vs tors. theta energy: -113.454 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1144.382743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.382743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.571328 (E_RNA) where: Base-Base interactions energy: -804.790 where: short stacking energy: -349.606 Base-Backbone interact. energy: -0.559 local terms energy: -342.221945 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -115.269 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1122.973209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.973209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.218684 (E_RNA) where: Base-Base interactions energy: -773.826 where: short stacking energy: -325.580 Base-Backbone interact. energy: 1.038 local terms energy: -351.430938 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -69.727 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -102.871 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1086.448247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.448247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.351275 (E_RNA) where: Base-Base interactions energy: -754.953 where: short stacking energy: -318.626 Base-Backbone interact. energy: -0.450 local terms energy: -332.948215 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -57.745 tors. eta vs tors. theta energy: -91.096 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1059.848011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.848011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.682806 (E_RNA) where: Base-Base interactions energy: -748.737 where: short stacking energy: -303.447 Base-Backbone interact. energy: -1.045 local terms energy: -311.900927 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -63.930 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -91.562 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -870.282786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.282786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.976171 (E_RNA) where: Base-Base interactions energy: -594.948 where: short stacking energy: -250.431 Base-Backbone interact. energy: 0.251 local terms energy: -281.279414 where: bonds (distance) C4'-P energy: -59.532 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. 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: -1263.772588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.772588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.383298 (E_RNA) where: Base-Base interactions energy: -872.824 where: short stacking energy: -377.806 Base-Backbone interact. energy: -1.536 local terms energy: -392.023001 where: bonds (distance) C4'-P energy: -80.375 bonds (distance) P-C4' energy: -79.576 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -101.491 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1255.417792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.417792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.840913 (E_RNA) where: Base-Base interactions energy: -849.648 where: short stacking energy: -369.744 Base-Backbone interact. energy: -1.078 local terms energy: -407.114787 where: bonds (distance) C4'-P energy: -83.777 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -81.163 flat angles P-C4'-P energy: -58.177 tors. eta vs tors. theta energy: -117.103 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1219.538950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.538950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.696310 (E_RNA) where: Base-Base interactions energy: -832.704 where: short stacking energy: -361.770 Base-Backbone interact. energy: -0.643 local terms energy: -390.349031 where: bonds (distance) C4'-P energy: -67.719 bonds (distance) P-C4' energy: -73.443 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -61.402 tors. eta vs tors. theta energy: -107.690 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1202.393840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.393840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.956470 (E_RNA) where: Base-Base interactions energy: -820.491 where: short stacking energy: -359.914 Base-Backbone interact. energy: -1.405 local terms energy: -382.060321 where: bonds (distance) C4'-P energy: -77.718 bonds (distance) P-C4' energy: -69.031 flat angles C4'-P-C4' energy: -80.039 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -105.454 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1180.306933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.306933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.710333 (E_RNA) where: Base-Base interactions energy: -799.669 where: short stacking energy: -368.239 Base-Backbone interact. energy: 1.230 local terms energy: -385.271448 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -65.756 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -120.559 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1142.497423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.497423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.989545 (E_RNA) where: Base-Base interactions energy: -781.922 where: short stacking energy: -326.452 Base-Backbone interact. energy: -1.491 local terms energy: -362.576703 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -73.013 flat angles C4'-P-C4' energy: -80.851 flat angles P-C4'-P energy: -58.257 tors. eta vs tors. theta energy: -101.056 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1118.032446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.032446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.539279 (E_RNA) where: Base-Base interactions energy: -774.987 where: short stacking energy: -332.916 Base-Backbone interact. energy: -1.279 local terms energy: -344.273154 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -99.887 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1103.943067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.943067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.536089 (E_RNA) where: Base-Base interactions energy: -764.401 where: short stacking energy: -329.301 Base-Backbone interact. energy: 1.870 local terms energy: -343.004641 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -67.568 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -92.822 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1034.991249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.991249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.991522 (E_RNA) where: Base-Base interactions energy: -711.210 where: short stacking energy: -295.164 Base-Backbone interact. energy: 1.521 local terms energy: -331.303410 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -68.665 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -93.566 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -884.574016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.574016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.485350 (E_RNA) where: Base-Base interactions energy: -607.722 where: short stacking energy: -272.025 Base-Backbone interact. energy: -0.594 local terms energy: -287.170121 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -76.585 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1291.107236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.107236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.326643 (E_RNA) where: Base-Base interactions energy: -883.430 where: short stacking energy: -398.758 Base-Backbone interact. energy: -1.060 local terms energy: -408.836643 where: bonds (distance) C4'-P energy: -76.340 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -82.068 flat angles P-C4'-P energy: -64.287 tors. eta vs tors. theta energy: -114.183 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1268.073105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.073105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.631308 (E_RNA) where: Base-Base interactions energy: -875.372 where: short stacking energy: -398.700 Base-Backbone interact. energy: -0.359 local terms energy: -394.900322 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -80.175 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -118.712 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1225.734975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.734975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.420802 (E_RNA) where: Base-Base interactions energy: -829.922 where: short stacking energy: -367.897 Base-Backbone interact. energy: -1.248 local terms energy: -396.251133 where: bonds (distance) C4'-P energy: -67.056 bonds (distance) P-C4' energy: -66.569 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -61.541 tors. eta vs tors. theta energy: -118.007 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1184.181504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.181504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.069206 (E_RNA) where: Base-Base interactions energy: -822.591 where: short stacking energy: -362.449 Base-Backbone interact. energy: 0.964 local terms energy: -365.441980 where: bonds (distance) C4'-P energy: -66.559 bonds (distance) P-C4' energy: -76.163 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -108.595 Dist. restrs. and SS energy: 2.888 (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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1175.349414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.349414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.445024 (E_RNA) where: Base-Base interactions energy: -810.064 where: short stacking energy: -345.961 Base-Backbone interact. energy: -1.682 local terms energy: -365.699397 where: bonds (distance) C4'-P energy: -69.947 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -73.647 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -104.428 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1167.108674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.108674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.799862 (E_RNA) where: Base-Base interactions energy: -800.134 where: short stacking energy: -347.984 Base-Backbone interact. energy: -0.473 local terms energy: -369.192979 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -70.679 flat angles C4'-P-C4' energy: -71.867 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -107.423 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1116.709488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.709488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.806403 (E_RNA) where: Base-Base interactions energy: -760.587 where: short stacking energy: -329.313 Base-Backbone interact. energy: 3.058 local terms energy: -361.277318 where: bonds (distance) C4'-P energy: -56.128 bonds (distance) P-C4' energy: -73.802 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -59.465 tors. eta vs tors. theta energy: -99.591 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1087.055558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.055558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.219024 (E_RNA) where: Base-Base interactions energy: -723.738 where: short stacking energy: -312.262 Base-Backbone interact. energy: -1.410 local terms energy: -364.071040 where: bonds (distance) C4'-P energy: -74.514 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -80.193 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -97.237 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1062.270415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.270415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.770597 (E_RNA) where: Base-Base interactions energy: -724.778 where: short stacking energy: -323.310 Base-Backbone interact. energy: -0.567 local terms energy: -342.425653 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -70.603 flat angles C4'-P-C4' energy: -68.883 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -101.866 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -834.305741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.305741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.214510 (E_RNA) where: Base-Base interactions energy: -579.722 where: short stacking energy: -267.160 Base-Backbone interact. energy: -0.656 local terms energy: -266.836578 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 12.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1286.734389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.734389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.968320 (E_RNA) where: Base-Base interactions energy: -869.483 where: short stacking energy: -393.023 Base-Backbone interact. energy: -1.484 local terms energy: -418.000660 where: bonds (distance) C4'-P energy: -72.162 bonds (distance) P-C4' energy: -79.863 flat angles C4'-P-C4' energy: -84.710 flat angles P-C4'-P energy: -59.353 tors. eta vs tors. theta energy: -121.913 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1283.483795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.483795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.614733 (E_RNA) where: Base-Base interactions energy: -865.826 where: short stacking energy: -385.319 Base-Backbone interact. energy: -0.961 local terms energy: -419.827647 where: bonds (distance) C4'-P energy: -77.978 bonds (distance) P-C4' energy: -66.573 flat angles C4'-P-C4' energy: -96.793 flat angles P-C4'-P energy: -60.166 tors. eta vs tors. theta energy: -118.318 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1233.170749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.170749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.737991 (E_RNA) where: Base-Base interactions energy: -845.952 where: short stacking energy: -382.751 Base-Backbone interact. energy: -0.162 local terms energy: -389.623730 where: bonds (distance) C4'-P energy: -61.867 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -115.685 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1203.424107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.424107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.043585 (E_RNA) where: Base-Base interactions energy: -804.678 where: short stacking energy: -354.222 Base-Backbone interact. energy: -0.147 local terms energy: -400.218342 where: bonds (distance) C4'-P energy: -76.447 bonds (distance) P-C4' energy: -73.765 flat angles C4'-P-C4' energy: -79.854 flat angles P-C4'-P energy: -50.085 tors. eta vs tors. theta energy: -120.067 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1182.437717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.437717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.791461 (E_RNA) where: Base-Base interactions energy: -801.965 where: short stacking energy: -350.601 Base-Backbone interact. energy: -1.578 local terms energy: -380.249120 where: bonds (distance) C4'-P energy: -67.374 bonds (distance) P-C4' energy: -68.974 flat angles C4'-P-C4' energy: -83.771 flat angles P-C4'-P energy: -52.118 tors. eta vs tors. theta energy: -108.011 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1158.826413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.826413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.326118 (E_RNA) where: Base-Base interactions energy: -784.544 where: short stacking energy: -353.324 Base-Backbone interact. energy: -1.087 local terms energy: -375.695615 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -68.007 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -118.058 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1106.742189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.742189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.621752 (E_RNA) where: Base-Base interactions energy: -773.553 where: short stacking energy: -334.063 Base-Backbone interact. energy: -0.058 local terms energy: -335.010801 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -70.138 flat angles C4'-P-C4' energy: -73.991 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -93.873 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1096.895552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.895552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.951979 (E_RNA) where: Base-Base interactions energy: -752.646 where: short stacking energy: -323.430 Base-Backbone interact. energy: -1.468 local terms energy: -346.838069 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -76.617 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -101.582 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1065.418219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.418219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.166880 (E_RNA) where: Base-Base interactions energy: -742.430 where: short stacking energy: -332.533 Base-Backbone interact. energy: -0.767 local terms energy: -324.969566 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -100.788 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -862.304555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.304555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.019501 (E_RNA) where: Base-Base interactions energy: -607.976 where: short stacking energy: -260.041 Base-Backbone interact. energy: 1.701 local terms energy: -270.743709 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 14.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1270.376025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.376025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.155846 (E_RNA) where: Base-Base interactions energy: -868.485 where: short stacking energy: -395.986 Base-Backbone interact. energy: -0.169 local terms energy: -404.501941 where: bonds (distance) C4'-P energy: -74.931 bonds (distance) P-C4' energy: -69.713 flat angles C4'-P-C4' energy: -79.685 flat angles P-C4'-P energy: -59.821 tors. eta vs tors. theta energy: -120.352 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1275.485338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.485338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.047023 (E_RNA) where: Base-Base interactions energy: -862.392 where: short stacking energy: -394.617 Base-Backbone interact. energy: -0.582 local terms energy: -415.073174 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -72.372 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -123.779 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1225.159530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.159530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.661193 (E_RNA) where: Base-Base interactions energy: -842.497 where: short stacking energy: -376.194 Base-Backbone interact. energy: -0.508 local terms energy: -384.656174 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -87.163 flat angles P-C4'-P energy: -54.143 tors. eta vs tors. theta energy: -114.053 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1235.636988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.636988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.333367 (E_RNA) where: Base-Base interactions energy: -853.099 where: short stacking energy: -378.703 Base-Backbone interact. energy: -0.261 local terms energy: -384.972877 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -71.708 flat angles C4'-P-C4' energy: -81.484 flat angles P-C4'-P energy: -50.086 tors. eta vs tors. theta energy: -119.225 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1172.907234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.907234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.399179 (E_RNA) where: Base-Base interactions energy: -807.738 where: short stacking energy: -367.725 Base-Backbone interact. energy: -0.784 local terms energy: -366.877036 where: bonds (distance) C4'-P energy: -63.793 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -79.789 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -106.995 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1149.292328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.292328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.698694 (E_RNA) where: Base-Base interactions energy: -792.388 where: short stacking energy: -350.896 Base-Backbone interact. energy: -1.172 local terms energy: -360.138684 where: bonds (distance) C4'-P energy: -74.685 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -108.884 Dist. restrs. and SS energy: 4.406 (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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1117.315566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.315566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.840767 (E_RNA) where: Base-Base interactions energy: -748.865 where: short stacking energy: -334.743 Base-Backbone interact. energy: 1.736 local terms energy: -374.712107 where: bonds (distance) C4'-P energy: -78.694 bonds (distance) P-C4' energy: -67.538 flat angles C4'-P-C4' energy: -78.408 flat angles P-C4'-P energy: -50.695 tors. eta vs tors. theta energy: -99.378 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1052.252704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.252704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.790280 (E_RNA) where: Base-Base interactions energy: -716.984 where: short stacking energy: -331.338 Base-Backbone interact. energy: -1.010 local terms energy: -339.795782 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -78.460 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -103.390 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1074.502884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.502884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.820294 (E_RNA) where: Base-Base interactions energy: -757.852 where: short stacking energy: -333.237 Base-Backbone interact. energy: 3.129 local terms energy: -322.097283 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -104.871 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -907.659352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.659352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.176607 (E_RNA) where: Base-Base interactions energy: -609.220 where: short stacking energy: -243.767 Base-Backbone interact. energy: -2.029 local terms energy: -303.927625 where: bonds (distance) C4'-P energy: -68.647 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -72.453 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1311.085457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.085457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.660372 (E_RNA) where: Base-Base interactions energy: -877.303 where: short stacking energy: -407.527 Base-Backbone interact. energy: -0.220 local terms energy: -436.137562 where: bonds (distance) C4'-P energy: -77.764 bonds (distance) P-C4' energy: -80.353 flat angles C4'-P-C4' energy: -92.992 flat angles P-C4'-P energy: -62.783 tors. eta vs tors. theta energy: -122.245 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1243.647844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.647844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.276667 (E_RNA) where: Base-Base interactions energy: -854.215 where: short stacking energy: -386.988 Base-Backbone interact. energy: -0.450 local terms energy: -391.611743 where: bonds (distance) C4'-P energy: -72.491 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -79.922 flat angles P-C4'-P energy: -56.613 tors. eta vs tors. theta energy: -119.738 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1233.754628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.754628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.487912 (E_RNA) where: Base-Base interactions energy: -842.985 where: short stacking energy: -368.786 Base-Backbone interact. energy: -1.888 local terms energy: -393.614770 where: bonds (distance) C4'-P energy: -68.399 bonds (distance) P-C4' energy: -76.380 flat angles C4'-P-C4' energy: -79.198 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -114.912 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1203.769339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.769339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.740527 (E_RNA) where: Base-Base interactions energy: -835.600 where: short stacking energy: -358.353 Base-Backbone interact. energy: -0.458 local terms energy: -369.682001 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -113.505 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1180.318404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.318404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.825044 (E_RNA) where: Base-Base interactions energy: -790.711 where: short stacking energy: -356.628 Base-Backbone interact. energy: -0.264 local terms energy: -390.849448 where: bonds (distance) C4'-P energy: -74.486 bonds (distance) P-C4' energy: -74.149 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -53.678 tors. eta vs tors. theta energy: -108.768 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1139.743666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.743666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.934269 (E_RNA) where: Base-Base interactions energy: -787.021 where: short stacking energy: -338.095 Base-Backbone interact. energy: 0.497 local terms energy: -356.410407 where: bonds (distance) C4'-P energy: -69.442 bonds (distance) P-C4' energy: -70.595 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -100.830 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1134.255604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.255604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.455803 (E_RNA) where: Base-Base interactions energy: -802.519 where: short stacking energy: -354.523 Base-Backbone interact. energy: -1.019 local terms energy: -333.917661 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -72.005 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -101.091 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1072.620429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.620429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.600959 (E_RNA) where: Base-Base interactions energy: -738.126 where: short stacking energy: -315.419 Base-Backbone interact. energy: -0.495 local terms energy: -337.980291 where: bonds (distance) C4'-P energy: -68.379 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -81.229 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -98.823 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1057.029982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.029982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.407024 (E_RNA) where: Base-Base interactions energy: -727.431 where: short stacking energy: -325.414 Base-Backbone interact. energy: -0.946 local terms energy: -332.030258 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -75.761 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -94.137 Dist. restrs. and SS energy: 3.377 (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: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -900.208868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.208868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.587020 (E_RNA) where: Base-Base interactions energy: -621.225 where: short stacking energy: -256.293 Base-Backbone interact. energy: -0.896 local terms energy: -287.465904 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 9.378 (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: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1290.791286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.791286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.836484 (E_RNA) where: Base-Base interactions energy: -869.701 where: short stacking energy: -401.573 Base-Backbone interact. energy: 1.454 local terms energy: -425.589289 where: bonds (distance) C4'-P energy: -81.655 bonds (distance) P-C4' energy: -69.743 flat angles C4'-P-C4' energy: -85.120 flat angles P-C4'-P energy: -67.378 tors. eta vs tors. theta energy: -121.693 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1256.151238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.151238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.525406 (E_RNA) where: Base-Base interactions energy: -860.433 where: short stacking energy: -393.484 Base-Backbone interact. energy: -0.476 local terms energy: -397.615793 where: bonds (distance) C4'-P energy: -68.667 bonds (distance) P-C4' energy: -76.555 flat angles C4'-P-C4' energy: -82.881 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -116.055 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1232.761710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.761710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.488083 (E_RNA) where: Base-Base interactions energy: -843.041 where: short stacking energy: -388.843 Base-Backbone interact. energy: -0.156 local terms energy: -392.291067 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -72.251 flat angles C4'-P-C4' energy: -89.262 flat angles P-C4'-P energy: -62.273 tors. eta vs tors. theta energy: -113.188 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1205.769707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.769707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.704862 (E_RNA) where: Base-Base interactions energy: -817.934 where: short stacking energy: -355.233 Base-Backbone interact. energy: 0.372 local terms energy: -392.142919 where: bonds (distance) C4'-P energy: -61.837 bonds (distance) P-C4' energy: -71.826 flat angles C4'-P-C4' energy: -87.643 flat angles P-C4'-P energy: -63.465 tors. eta vs tors. theta energy: -107.372 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1184.718712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.718712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.266421 (E_RNA) where: Base-Base interactions energy: -797.215 where: short stacking energy: -353.198 Base-Backbone interact. energy: -2.934 local terms energy: -388.118164 where: bonds (distance) C4'-P energy: -77.019 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -84.182 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -109.795 Dist. restrs. and SS energy: 3.548 (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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1121.849377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.849377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.152725 (E_RNA) where: Base-Base interactions energy: -775.508 where: short stacking energy: -336.625 Base-Backbone interact. energy: -0.991 local terms energy: -348.653854 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -71.787 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -99.041 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1139.061831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.061831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.237925 (E_RNA) where: Base-Base interactions energy: -753.753 where: short stacking energy: -332.024 Base-Backbone interact. energy: 1.232 local terms energy: -389.716919 where: bonds (distance) C4'-P energy: -65.807 bonds (distance) P-C4' energy: -75.352 flat angles C4'-P-C4' energy: -83.023 flat angles P-C4'-P energy: -56.168 tors. eta vs tors. theta energy: -109.367 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1086.504503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.504503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.914402 (E_RNA) where: Base-Base interactions energy: -747.492 where: short stacking energy: -317.649 Base-Backbone interact. energy: -0.529 local terms energy: -340.893015 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -69.981 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -97.199 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1064.170359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.170359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.580734 (E_RNA) where: Base-Base interactions energy: -743.638 where: short stacking energy: -326.970 Base-Backbone interact. energy: -0.726 local terms energy: -321.216937 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -69.332 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -102.569 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -886.226841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.226841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.388469 (E_RNA) where: Base-Base interactions energy: -625.592 where: short stacking energy: -277.040 Base-Backbone interact. energy: -0.643 local terms energy: -267.153626 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -70.049 Dist. restrs. and SS energy: 7.162 (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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1292.276662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.276662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.718396 (E_RNA) where: Base-Base interactions energy: -859.411 where: short stacking energy: -395.118 Base-Backbone interact. energy: -1.073 local terms energy: -434.234381 where: bonds (distance) C4'-P energy: -73.685 bonds (distance) P-C4' energy: -78.980 flat angles C4'-P-C4' energy: -91.964 flat angles P-C4'-P energy: -65.700 tors. eta vs tors. theta energy: -123.905 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1260.607067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.607067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.718891 (E_RNA) where: Base-Base interactions energy: -849.306 where: short stacking energy: -369.830 Base-Backbone interact. energy: 0.326 local terms energy: -413.738810 where: bonds (distance) C4'-P energy: -75.228 bonds (distance) P-C4' energy: -71.884 flat angles C4'-P-C4' energy: -91.120 flat angles P-C4'-P energy: -60.295 tors. eta vs tors. theta energy: -115.212 Dist. restrs. and SS energy: 2.112 (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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1228.437575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.437575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.781052 (E_RNA) where: Base-Base interactions energy: -838.221 where: short stacking energy: -379.040 Base-Backbone interact. energy: 0.848 local terms energy: -393.407884 where: bonds (distance) C4'-P energy: -74.831 bonds (distance) P-C4' energy: -62.578 flat angles C4'-P-C4' energy: -82.848 flat angles P-C4'-P energy: -62.877 tors. eta vs tors. theta energy: -110.274 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1188.353994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.353994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.908485 (E_RNA) where: Base-Base interactions energy: -812.429 where: short stacking energy: -368.924 Base-Backbone interact. energy: -1.281 local terms energy: -378.197870 where: bonds (distance) C4'-P energy: -77.460 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -80.623 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -109.611 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1169.308415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.308415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.504961 (E_RNA) where: Base-Base interactions energy: -804.543 where: short stacking energy: -350.718 Base-Backbone interact. energy: -1.503 local terms energy: -366.459365 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -78.172 flat angles P-C4'-P energy: -57.243 tors. eta vs tors. theta energy: -104.953 Dist. restrs. and SS energy: 3.197 (S_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: -1101.479452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.479452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.838133 (E_RNA) where: Base-Base interactions energy: -751.654 where: short stacking energy: -328.761 Base-Backbone interact. energy: -0.939 local terms energy: -350.245054 where: bonds (distance) C4'-P energy: -67.685 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -101.022 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1130.884425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.884425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.303795 (E_RNA) where: Base-Base interactions energy: -773.171 where: short stacking energy: -328.023 Base-Backbone interact. energy: -1.130 local terms energy: -360.002784 where: bonds (distance) C4'-P energy: -70.901 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -80.834 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -104.397 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1048.811730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.811730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.557328 (E_RNA) where: Base-Base interactions energy: -720.290 where: short stacking energy: -320.623 Base-Backbone interact. energy: 0.649 local terms energy: -331.916926 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -68.867 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -91.848 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1063.970648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.970648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.811874 (E_RNA) where: Base-Base interactions energy: -728.468 where: short stacking energy: -309.958 Base-Backbone interact. energy: -0.281 local terms energy: -340.062963 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -71.270 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -90.262 Dist. restrs. and SS energy: 4.841 (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: 458 Temperature: 1.350000 Total energy: -845.465615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.465615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.908305 (E_RNA) where: Base-Base interactions energy: -590.714 where: short stacking energy: -249.388 Base-Backbone interact. energy: 6.220 local terms energy: -274.414131 where: bonds (distance) C4'-P energy: -64.839 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 13.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1287.211291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.211291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.756892 (E_RNA) where: Base-Base interactions energy: -873.886 where: short stacking energy: -381.500 Base-Backbone interact. energy: 0.941 local terms energy: -417.811487 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -80.122 flat angles C4'-P-C4' energy: -88.404 flat angles P-C4'-P energy: -63.018 tors. eta vs tors. theta energy: -117.087 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1260.989485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.989485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.106964 (E_RNA) where: Base-Base interactions energy: -870.713 where: short stacking energy: -381.772 Base-Backbone interact. energy: 1.737 local terms energy: -395.131075 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -70.869 flat angles C4'-P-C4' energy: -79.374 flat angles P-C4'-P energy: -55.053 tors. eta vs tors. theta energy: -120.525 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1245.756370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.756370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.205198 (E_RNA) where: Base-Base interactions energy: -848.340 where: short stacking energy: -378.080 Base-Backbone interact. energy: 0.329 local terms energy: -400.194646 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -77.206 flat angles C4'-P-C4' energy: -80.651 flat angles P-C4'-P energy: -57.685 tors. eta vs tors. theta energy: -115.786 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1225.783645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.783645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.947191 (E_RNA) where: Base-Base interactions energy: -834.540 where: short stacking energy: -363.127 Base-Backbone interact. energy: -2.339 local terms energy: -391.068797 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -74.857 flat angles C4'-P-C4' energy: -85.475 flat angles P-C4'-P energy: -47.469 tors. eta vs tors. theta energy: -115.546 Dist. restrs. and SS energy: 2.164 (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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1145.864778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.864778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.858344 (E_RNA) where: Base-Base interactions energy: -774.773 where: short stacking energy: -349.081 Base-Backbone interact. energy: -0.732 local terms energy: -372.353329 where: bonds (distance) C4'-P energy: -68.929 bonds (distance) P-C4' energy: -73.837 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -56.733 tors. eta vs tors. theta energy: -97.492 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1161.214666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.214666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.125553 (E_RNA) where: Base-Base interactions energy: -781.889 where: short stacking energy: -346.042 Base-Backbone interact. energy: -0.396 local terms energy: -381.840697 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -81.721 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -118.798 Dist. restrs. and SS energy: 2.911 (S_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: -1093.277373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.277373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.092072 (E_RNA) where: Base-Base interactions energy: -737.934 where: short stacking energy: -329.036 Base-Backbone interact. energy: -1.098 local terms energy: -357.060184 where: bonds (distance) C4'-P energy: -69.461 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -98.377 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1060.587297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.587297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.235462 (E_RNA) where: Base-Base interactions energy: -732.052 where: short stacking energy: -313.324 Base-Backbone interact. energy: -0.512 local terms energy: -331.672068 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: 3.648 (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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1065.659368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.659368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.566324 (E_RNA) where: Base-Base interactions energy: -743.939 where: short stacking energy: -324.582 Base-Backbone interact. energy: 0.790 local terms energy: -326.417864 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -101.081 Dist. restrs. and SS energy: 3.907 (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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -869.591214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.591214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.167985 (E_RNA) where: Base-Base interactions energy: -619.571 where: short stacking energy: -259.537 Base-Backbone interact. energy: -0.900 local terms energy: -260.697133 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -63.570 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: 11.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1302.299792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.299792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.466438 (E_RNA) where: Base-Base interactions energy: -887.322 where: short stacking energy: -405.249 Base-Backbone interact. energy: -0.840 local terms energy: -418.304286 where: bonds (distance) C4'-P energy: -82.526 bonds (distance) P-C4' energy: -75.578 flat angles C4'-P-C4' energy: -83.930 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -118.558 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1245.866315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.866315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.399988 (E_RNA) where: Base-Base interactions energy: -857.412 where: short stacking energy: -376.609 Base-Backbone interact. energy: -1.697 local terms energy: -389.291073 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -79.952 flat angles P-C4'-P energy: -51.905 tors. eta vs tors. theta energy: -118.126 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1239.084497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.084497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.176639 (E_RNA) where: Base-Base interactions energy: -837.205 where: short stacking energy: -378.188 Base-Backbone interact. energy: -1.684 local terms energy: -402.287673 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -77.928 flat angles C4'-P-C4' energy: -82.447 flat angles P-C4'-P energy: -59.726 tors. eta vs tors. theta energy: -108.303 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1214.310632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.310632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.734328 (E_RNA) where: Base-Base interactions energy: -834.314 where: short stacking energy: -366.881 Base-Backbone interact. energy: -0.826 local terms energy: -381.594151 where: bonds (distance) C4'-P energy: -66.244 bonds (distance) P-C4' energy: -64.927 flat angles C4'-P-C4' energy: -81.176 flat angles P-C4'-P energy: -57.739 tors. eta vs tors. theta energy: -111.508 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1180.548737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.548737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.907379 (E_RNA) where: Base-Base interactions energy: -805.304 where: short stacking energy: -346.164 Base-Backbone interact. energy: 0.274 local terms energy: -378.877318 where: bonds (distance) C4'-P energy: -64.096 bonds (distance) P-C4' energy: -80.935 flat angles C4'-P-C4' energy: -80.104 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -108.664 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1144.011572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.011572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.676691 (E_RNA) where: Base-Base interactions energy: -767.930 where: short stacking energy: -334.480 Base-Backbone interact. energy: -3.457 local terms energy: -375.288962 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -72.645 flat angles C4'-P-C4' energy: -83.272 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -99.437 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1091.445488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.445488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.003352 (E_RNA) where: Base-Base interactions energy: -759.285 where: short stacking energy: -327.093 Base-Backbone interact. energy: -0.145 local terms energy: -334.573737 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -70.286 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -102.493 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1061.255339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.255339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.074493 (E_RNA) where: Base-Base interactions energy: -736.733 where: short stacking energy: -308.073 Base-Backbone interact. energy: -0.736 local terms energy: -326.605979 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -75.105 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -81.830 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1051.202628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.202628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.047990 (E_RNA) where: Base-Base interactions energy: -738.280 where: short stacking energy: -313.216 Base-Backbone interact. energy: -1.624 local terms energy: -313.143932 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -89.145 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -874.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.351827 (E_RNA) where: Base-Base interactions energy: -595.095 where: short stacking energy: -246.056 Base-Backbone interact. energy: -1.284 local terms energy: -287.972044 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -71.623 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: 10.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1293.831413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.831413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.357193 (E_RNA) where: Base-Base interactions energy: -884.116 where: short stacking energy: -396.822 Base-Backbone interact. energy: -0.758 local terms energy: -411.483139 where: bonds (distance) C4'-P energy: -65.816 bonds (distance) P-C4' energy: -70.004 flat angles C4'-P-C4' energy: -92.394 flat angles P-C4'-P energy: -65.555 tors. eta vs tors. theta energy: -117.714 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1272.773657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.773657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.413167 (E_RNA) where: Base-Base interactions energy: -854.752 where: short stacking energy: -373.197 Base-Backbone interact. energy: -0.760 local terms energy: -419.901015 where: bonds (distance) C4'-P energy: -73.185 bonds (distance) P-C4' energy: -79.828 flat angles C4'-P-C4' energy: -90.296 flat angles P-C4'-P energy: -64.636 tors. eta vs tors. theta energy: -111.956 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1240.982052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.982052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.599259 (E_RNA) where: Base-Base interactions energy: -842.436 where: short stacking energy: -377.979 Base-Backbone interact. energy: -1.134 local terms energy: -399.029203 where: bonds (distance) C4'-P energy: -61.873 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -86.967 flat angles P-C4'-P energy: -65.232 tors. eta vs tors. theta energy: -115.976 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1223.070446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.070446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.404773 (E_RNA) where: Base-Base interactions energy: -842.412 where: short stacking energy: -370.138 Base-Backbone interact. energy: -2.838 local terms energy: -380.154393 where: bonds (distance) C4'-P energy: -76.605 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -112.621 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1168.288584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.288584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.364616 (E_RNA) where: Base-Base interactions energy: -802.450 where: short stacking energy: -360.879 Base-Backbone interact. energy: -0.650 local terms energy: -367.264762 where: bonds (distance) C4'-P energy: -60.816 bonds (distance) P-C4' energy: -70.143 flat angles C4'-P-C4' energy: -75.672 flat angles P-C4'-P energy: -52.308 tors. eta vs tors. theta energy: -108.326 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1170.095556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.095556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.154132 (E_RNA) where: Base-Base interactions energy: -812.219 where: short stacking energy: -359.088 Base-Backbone interact. energy: -0.946 local terms energy: -359.988856 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -114.792 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1075.911155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.911155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.963016 (E_RNA) where: Base-Base interactions energy: -720.915 where: short stacking energy: -313.231 Base-Backbone interact. energy: 0.202 local terms energy: -359.250295 where: bonds (distance) C4'-P energy: -66.128 bonds (distance) P-C4' energy: -77.863 flat angles C4'-P-C4' energy: -66.007 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -100.314 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1069.390033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.390033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.523539 (E_RNA) where: Base-Base interactions energy: -769.722 where: short stacking energy: -335.649 Base-Backbone interact. energy: 5.199 local terms energy: -309.000358 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -88.427 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1048.890944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.890944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.242588 (E_RNA) where: Base-Base interactions energy: -732.378 where: short stacking energy: -302.348 Base-Backbone interact. energy: -1.453 local terms energy: -316.411692 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -70.994 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -98.652 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -874.510413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.510413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.604044 (E_RNA) where: Base-Base interactions energy: -589.811 where: short stacking energy: -244.780 Base-Backbone interact. energy: 0.133 local terms energy: -291.925358 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1293.883583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.883583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.315083 (E_RNA) where: Base-Base interactions energy: -876.731 where: short stacking energy: -396.803 Base-Backbone interact. energy: -0.273 local terms energy: -418.311179 where: bonds (distance) C4'-P energy: -74.501 bonds (distance) P-C4' energy: -74.657 flat angles C4'-P-C4' energy: -90.989 flat angles P-C4'-P energy: -58.428 tors. eta vs tors. theta energy: -119.736 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1258.976889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.976889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.748479 (E_RNA) where: Base-Base interactions energy: -869.260 where: short stacking energy: -386.447 Base-Backbone interact. energy: -0.346 local terms energy: -392.142020 where: bonds (distance) C4'-P energy: -67.490 bonds (distance) P-C4' energy: -71.590 flat angles C4'-P-C4' energy: -87.859 flat angles P-C4'-P energy: -56.684 tors. eta vs tors. theta energy: -108.519 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1245.356270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.356270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.046748 (E_RNA) where: Base-Base interactions energy: -850.935 where: short stacking energy: -381.231 Base-Backbone interact. energy: -0.735 local terms energy: -396.376952 where: bonds (distance) C4'-P energy: -78.825 bonds (distance) P-C4' energy: -65.251 flat angles C4'-P-C4' energy: -86.504 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -116.963 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1221.713283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.713283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.757146 (E_RNA) where: Base-Base interactions energy: -846.845 where: short stacking energy: -382.058 Base-Backbone interact. energy: -1.343 local terms energy: -375.569684 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -76.922 flat angles P-C4'-P energy: -60.235 tors. eta vs tors. theta energy: -113.681 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1200.441858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.441858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.219774 (E_RNA) where: Base-Base interactions energy: -819.196 where: short stacking energy: -351.230 Base-Backbone interact. energy: -1.781 local terms energy: -382.242723 where: bonds (distance) C4'-P energy: -66.835 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -107.722 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1168.095908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.095908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.363139 (E_RNA) where: Base-Base interactions energy: -809.012 where: short stacking energy: -363.935 Base-Backbone interact. energy: -1.241 local terms energy: -361.110032 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -102.992 Dist. restrs. and SS energy: 3.267 (S_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: 462 Temperature: 1.200000 Total energy: -1092.459939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.459939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.155019 (E_RNA) where: Base-Base interactions energy: -735.768 where: short stacking energy: -325.670 Base-Backbone interact. energy: -1.688 local terms energy: -361.698787 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -76.155 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -104.468 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1107.615265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.615265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.793011 (E_RNA) where: Base-Base interactions energy: -765.140 where: short stacking energy: -331.254 Base-Backbone interact. energy: -1.386 local terms energy: -343.267417 where: bonds (distance) C4'-P energy: -57.451 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -78.368 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -101.263 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1068.593241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.593241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.458647 (E_RNA) where: Base-Base interactions energy: -738.182 where: short stacking energy: -300.327 Base-Backbone interact. energy: 0.109 local terms energy: -333.385978 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -917.011199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.011199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.637215 (E_RNA) where: Base-Base interactions energy: -640.403 where: short stacking energy: -253.647 Base-Backbone interact. energy: -1.625 local terms energy: -286.608946 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -68.944 flat angles C4'-P-C4' energy: -64.499 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 11.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1307.788435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.788435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.656856 (E_RNA) where: Base-Base interactions energy: -891.761 where: short stacking energy: -396.351 Base-Backbone interact. energy: -0.113 local terms energy: -417.782779 where: bonds (distance) C4'-P energy: -75.579 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -90.633 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -117.553 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1254.927645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.927645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.474005 (E_RNA) where: Base-Base interactions energy: -849.376 where: short stacking energy: -385.166 Base-Backbone interact. energy: -0.635 local terms energy: -408.463059 where: bonds (distance) C4'-P energy: -72.548 bonds (distance) P-C4' energy: -78.106 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -61.392 tors. eta vs tors. theta energy: -117.431 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1241.143303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.143303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.837249 (E_RNA) where: Base-Base interactions energy: -854.455 where: short stacking energy: -379.167 Base-Backbone interact. energy: 0.638 local terms energy: -391.020935 where: bonds (distance) C4'-P energy: -79.541 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -75.101 flat angles P-C4'-P energy: -61.043 tors. eta vs tors. theta energy: -116.316 Dist. restrs. and SS energy: 3.694 (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: 463 Temperature: 1.050000 Total energy: -1208.611394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.611394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.391767 (E_RNA) where: Base-Base interactions energy: -823.823 where: short stacking energy: -363.085 Base-Backbone interact. energy: -2.748 local terms energy: -384.820954 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -82.171 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -122.523 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1190.869616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.869616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.006452 (E_RNA) where: Base-Base interactions energy: -802.301 where: short stacking energy: -374.238 Base-Backbone interact. energy: -0.570 local terms energy: -391.134940 where: bonds (distance) C4'-P energy: -64.768 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -86.807 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -121.308 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1133.862396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.862396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.109437 (E_RNA) where: Base-Base interactions energy: -786.666 where: short stacking energy: -348.404 Base-Backbone interact. energy: -0.736 local terms energy: -350.707094 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -68.740 flat angles C4'-P-C4' energy: -81.072 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -105.490 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1133.545321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.545321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.289563 (E_RNA) where: Base-Base interactions energy: -782.159 where: short stacking energy: -345.973 Base-Backbone interact. energy: -0.605 local terms energy: -354.525331 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -71.529 flat angles C4'-P-C4' energy: -73.749 flat angles P-C4'-P energy: -50.196 tors. eta vs tors. theta energy: -102.746 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1072.709826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.709826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.031348 (E_RNA) where: Base-Base interactions energy: -747.622 where: short stacking energy: -308.860 Base-Backbone interact. energy: -2.014 local terms energy: -326.395354 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -95.751 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1058.708897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.708897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.232152 (E_RNA) where: Base-Base interactions energy: -731.108 where: short stacking energy: -307.181 Base-Backbone interact. energy: -1.169 local terms energy: -327.955250 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -47.592 tors. eta vs tors. theta energy: -104.181 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -871.624921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.624921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.776837 (E_RNA) where: Base-Base interactions energy: -599.581 where: short stacking energy: -257.954 Base-Backbone interact. energy: 2.209 local terms energy: -290.405274 where: bonds (distance) C4'-P energy: -64.442 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -74.883 Dist. restrs. and SS energy: 16.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1306.156178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.156178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.789670 (E_RNA) where: Base-Base interactions energy: -878.841 where: short stacking energy: -400.578 Base-Backbone interact. energy: -0.529 local terms energy: -428.419929 where: bonds (distance) C4'-P energy: -74.801 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -90.506 flat angles P-C4'-P energy: -67.107 tors. eta vs tors. theta energy: -115.160 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1272.137037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.137037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.176515 (E_RNA) where: Base-Base interactions energy: -867.521 where: short stacking energy: -390.446 Base-Backbone interact. energy: -0.254 local terms energy: -407.401370 where: bonds (distance) C4'-P energy: -70.984 bonds (distance) P-C4' energy: -71.032 flat angles C4'-P-C4' energy: -89.290 flat angles P-C4'-P energy: -54.728 tors. eta vs tors. theta energy: -121.368 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1255.759661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.759661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.551255 (E_RNA) where: Base-Base interactions energy: -869.564 where: short stacking energy: -399.020 Base-Backbone interact. energy: -1.385 local terms energy: -386.601725 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -69.987 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -57.306 tors. eta vs tors. theta energy: -111.811 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1218.502381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.502381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.167547 (E_RNA) where: Base-Base interactions energy: -838.605 where: short stacking energy: -385.288 Base-Backbone interact. energy: -0.932 local terms energy: -381.630644 where: bonds (distance) C4'-P energy: -73.454 bonds (distance) P-C4' energy: -65.738 flat angles C4'-P-C4' energy: -68.754 flat angles P-C4'-P energy: -56.907 tors. eta vs tors. theta energy: -116.777 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1159.770098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.770098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.202651 (E_RNA) where: Base-Base interactions energy: -791.673 where: short stacking energy: -349.787 Base-Backbone interact. energy: -0.107 local terms energy: -370.421847 where: bonds (distance) C4'-P energy: -65.796 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -78.453 flat angles P-C4'-P energy: -57.441 tors. eta vs tors. theta energy: -98.563 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1150.716088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.716088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.333261 (E_RNA) where: Base-Base interactions energy: -788.169 where: short stacking energy: -340.445 Base-Backbone interact. energy: 0.760 local terms energy: -366.924309 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -82.030 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -102.138 Dist. restrs. and SS energy: 3.617 (S_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: 464 Temperature: 1.200000 Total energy: -1107.155908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.155908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.065154 (E_RNA) where: Base-Base interactions energy: -743.478 where: short stacking energy: -324.743 Base-Backbone interact. energy: 0.472 local terms energy: -368.058855 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -84.719 flat angles C4'-P-C4' energy: -73.817 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -105.470 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1130.202826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.202826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.485448 (E_RNA) where: Base-Base interactions energy: -776.177 where: short stacking energy: -339.025 Base-Backbone interact. energy: -1.176 local terms energy: -356.132681 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -76.815 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -105.131 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1059.290752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.290752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.955730 (E_RNA) where: Base-Base interactions energy: -751.943 where: short stacking energy: -332.433 Base-Backbone interact. energy: -0.720 local terms energy: -309.292863 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -64.588 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -89.735 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -914.565217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.565217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.309961 (E_RNA) where: Base-Base interactions energy: -632.279 where: short stacking energy: -275.331 Base-Backbone interact. energy: -1.812 local terms energy: -288.218244 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1297.494474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.494474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.392436 (E_RNA) where: Base-Base interactions energy: -894.733 where: short stacking energy: -403.724 Base-Backbone interact. energy: -1.791 local terms energy: -402.868147 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -82.030 flat angles C4'-P-C4' energy: -78.375 flat angles P-C4'-P energy: -63.244 tors. eta vs tors. theta energy: -113.301 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1255.865634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.865634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.697143 (E_RNA) where: Base-Base interactions energy: -828.941 where: short stacking energy: -379.470 Base-Backbone interact. energy: -0.954 local terms energy: -429.802104 where: bonds (distance) C4'-P energy: -79.394 bonds (distance) P-C4' energy: -80.104 flat angles C4'-P-C4' energy: -83.588 flat angles P-C4'-P energy: -63.399 tors. eta vs tors. theta energy: -123.317 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1225.429723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.429723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.043699 (E_RNA) where: Base-Base interactions energy: -835.585 where: short stacking energy: -381.466 Base-Backbone interact. energy: -0.366 local terms energy: -393.092165 where: bonds (distance) C4'-P energy: -67.686 bonds (distance) P-C4' energy: -79.499 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -110.072 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1213.145892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.145892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.237934 (E_RNA) where: Base-Base interactions energy: -828.308 where: short stacking energy: -373.012 Base-Backbone interact. energy: 2.103 local terms energy: -390.032922 where: bonds (distance) C4'-P energy: -74.225 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -76.164 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -115.012 Dist. restrs. and SS energy: 3.092 (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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1153.723172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.723172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.809897 (E_RNA) where: Base-Base interactions energy: -781.358 where: short stacking energy: -348.758 Base-Backbone interact. energy: -0.489 local terms energy: -374.962287 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -80.091 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -109.102 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1142.258097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.258097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.324894 (E_RNA) where: Base-Base interactions energy: -791.363 where: short stacking energy: -355.091 Base-Backbone interact. energy: 0.676 local terms energy: -353.637317 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -64.932 flat angles C4'-P-C4' energy: -79.946 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -108.502 Dist. restrs. and SS energy: 2.067 (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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1130.807816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.616189 (E_RNA) where: Base-Base interactions energy: -758.198 where: short stacking energy: -343.067 Base-Backbone interact. energy: -3.522 local terms energy: -370.895815 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -69.194 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -106.291 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1120.305843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.305843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.951078 (E_RNA) where: Base-Base interactions energy: -779.118 where: short stacking energy: -343.342 Base-Backbone interact. energy: -0.404 local terms energy: -344.428854 where: bonds (distance) C4'-P energy: -67.008 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -80.105 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -99.777 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1104.961107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.961107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.103837 (E_RNA) where: Base-Base interactions energy: -784.130 where: short stacking energy: -327.053 Base-Backbone interact. energy: -1.258 local terms energy: -321.715897 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -98.922 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -909.311621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.311621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.553268 (E_RNA) where: Base-Base interactions energy: -604.380 where: short stacking energy: -255.899 Base-Backbone interact. energy: -0.712 local terms energy: -310.461706 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: 6.242 (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: 466 Temperature: 0.900000 Total energy: -1285.493759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.493759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.339896 (E_RNA) where: Base-Base interactions energy: -866.965 where: short stacking energy: -388.045 Base-Backbone interact. energy: -0.506 local terms energy: -419.869253 where: bonds (distance) C4'-P energy: -73.231 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -80.992 flat angles P-C4'-P energy: -63.852 tors. eta vs tors. theta energy: -125.782 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1270.322162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.322162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.178004 (E_RNA) where: Base-Base interactions energy: -859.553 where: short stacking energy: -390.069 Base-Backbone interact. energy: -0.384 local terms energy: -412.241190 where: bonds (distance) C4'-P energy: -76.234 bonds (distance) P-C4' energy: -69.955 flat angles C4'-P-C4' energy: -79.048 flat angles P-C4'-P energy: -66.784 tors. eta vs tors. theta energy: -120.220 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1256.319713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.319713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.374577 (E_RNA) where: Base-Base interactions energy: -842.846 where: short stacking energy: -382.002 Base-Backbone interact. energy: 0.222 local terms energy: -415.750190 where: bonds (distance) C4'-P energy: -75.081 bonds (distance) P-C4' energy: -80.703 flat angles C4'-P-C4' energy: -84.664 flat angles P-C4'-P energy: -65.238 tors. eta vs tors. theta energy: -110.064 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1200.573473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.573473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.351324 (E_RNA) where: Base-Base interactions energy: -833.440 where: short stacking energy: -363.283 Base-Backbone interact. energy: -1.186 local terms energy: -367.725409 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -74.716 flat angles P-C4'-P energy: -55.493 tors. eta vs tors. theta energy: -102.638 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1147.922747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.922747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.924477 (E_RNA) where: Base-Base interactions energy: -786.876 where: short stacking energy: -350.634 Base-Backbone interact. energy: -0.394 local terms energy: -362.654810 where: bonds (distance) C4'-P energy: -66.254 bonds (distance) P-C4' energy: -64.339 flat angles C4'-P-C4' energy: -70.790 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -104.600 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1145.362850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.362850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.222648 (E_RNA) where: Base-Base interactions energy: -791.096 where: short stacking energy: -345.677 Base-Backbone interact. energy: -0.368 local terms energy: -356.758690 where: bonds (distance) C4'-P energy: -67.258 bonds (distance) P-C4' energy: -64.277 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -98.430 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1138.118007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.118007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.282201 (E_RNA) where: Base-Base interactions energy: -785.815 where: short stacking energy: -346.430 Base-Backbone interact. energy: 1.615 local terms energy: -358.082429 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -105.499 Dist. restrs. and SS energy: 4.164 (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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1079.962346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.962346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.116946 (E_RNA) where: Base-Base interactions energy: -742.787 where: short stacking energy: -318.512 Base-Backbone interact. energy: 2.797 local terms energy: -342.126808 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -72.083 flat angles C4'-P-C4' energy: -69.498 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -96.596 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1063.297270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.297270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.144553 (E_RNA) where: Base-Base interactions energy: -740.162 where: short stacking energy: -304.856 Base-Backbone interact. energy: -0.852 local terms energy: -325.130605 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -93.309 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -909.570231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.570231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.058066 (E_RNA) where: Base-Base interactions energy: -630.547 where: short stacking energy: -265.512 Base-Backbone interact. energy: -0.428 local terms energy: -289.083522 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1276.638222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.638222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.794491 (E_RNA) where: Base-Base interactions energy: -864.400 where: short stacking energy: -388.879 Base-Backbone interact. energy: -0.857 local terms energy: -413.536596 where: bonds (distance) C4'-P energy: -76.577 bonds (distance) P-C4' energy: -70.855 flat angles C4'-P-C4' energy: -94.010 flat angles P-C4'-P energy: -58.966 tors. eta vs tors. theta energy: -113.129 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1269.345814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.345814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.667859 (E_RNA) where: Base-Base interactions energy: -854.419 where: short stacking energy: -381.447 Base-Backbone interact. energy: -1.180 local terms energy: -416.068272 where: bonds (distance) C4'-P energy: -68.223 bonds (distance) P-C4' energy: -70.774 flat angles C4'-P-C4' energy: -92.078 flat angles P-C4'-P energy: -61.034 tors. eta vs tors. theta energy: -123.960 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1238.551655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.551655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.442030 (E_RNA) where: Base-Base interactions energy: -841.497 where: short stacking energy: -375.968 Base-Backbone interact. energy: -0.828 local terms energy: -399.117115 where: bonds (distance) C4'-P energy: -68.429 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -82.903 flat angles P-C4'-P energy: -63.823 tors. eta vs tors. theta energy: -116.241 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1200.308099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.308099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.406611 (E_RNA) where: Base-Base interactions energy: -831.864 where: short stacking energy: -357.207 Base-Backbone interact. energy: 1.000 local terms energy: -370.541953 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -78.296 flat angles P-C4'-P energy: -56.324 tors. eta vs tors. theta energy: -108.400 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1184.286761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.286761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.212269 (E_RNA) where: Base-Base interactions energy: -797.927 where: short stacking energy: -349.615 Base-Backbone interact. energy: -1.488 local terms energy: -387.797120 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -66.638 flat angles C4'-P-C4' energy: -83.651 flat angles P-C4'-P energy: -57.625 tors. eta vs tors. theta energy: -118.703 Dist. restrs. and SS energy: 2.926 (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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1135.364011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.364011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.474657 (E_RNA) where: Base-Base interactions energy: -775.080 where: short stacking energy: -342.620 Base-Backbone interact. energy: -0.926 local terms energy: -362.468876 where: bonds (distance) C4'-P energy: -66.296 bonds (distance) P-C4' energy: -63.982 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -106.805 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1118.695554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.695554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.703862 (E_RNA) where: Base-Base interactions energy: -765.275 where: short stacking energy: -332.161 Base-Backbone interact. energy: -0.275 local terms energy: -357.154385 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -67.110 flat angles C4'-P-C4' energy: -75.569 flat angles P-C4'-P energy: -55.581 tors. eta vs tors. theta energy: -99.313 Dist. restrs. and SS energy: 4.008 (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: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1105.120023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.120023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.258105 (E_RNA) where: Base-Base interactions energy: -755.162 where: short stacking energy: -327.139 Base-Backbone interact. energy: 0.192 local terms energy: -352.287738 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -72.353 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -100.054 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1091.577623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.577623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.402706 (E_RNA) where: Base-Base interactions energy: -764.141 where: short stacking energy: -325.488 Base-Backbone interact. energy: 3.326 local terms energy: -333.587864 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -71.525 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -97.693 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -943.884526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.884526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.974748 (E_RNA) where: Base-Base interactions energy: -653.262 where: short stacking energy: -267.453 Base-Backbone interact. energy: 2.104 local terms energy: -297.817329 where: bonds (distance) C4'-P energy: -59.644 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1301.985625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.985625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.427434 (E_RNA) where: Base-Base interactions energy: -890.996 where: short stacking energy: -400.904 Base-Backbone interact. energy: -0.394 local terms energy: -413.037599 where: bonds (distance) C4'-P energy: -77.091 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -77.651 flat angles P-C4'-P energy: -62.727 tors. eta vs tors. theta energy: -121.794 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1271.047285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.047285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.008017 (E_RNA) where: Base-Base interactions energy: -867.525 where: short stacking energy: -386.793 Base-Backbone interact. energy: -1.960 local terms energy: -403.523180 where: bonds (distance) C4'-P energy: -68.227 bonds (distance) P-C4' energy: -85.875 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -65.755 tors. eta vs tors. theta energy: -115.436 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1246.200472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.200472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.415344 (E_RNA) where: Base-Base interactions energy: -845.823 where: short stacking energy: -377.862 Base-Backbone interact. energy: -1.388 local terms energy: -402.205030 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -76.702 flat angles C4'-P-C4' energy: -88.096 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -120.875 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1187.117418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.117418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.957781 (E_RNA) where: Base-Base interactions energy: -804.695 where: short stacking energy: -337.588 Base-Backbone interact. energy: -1.652 local terms energy: -383.610928 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -83.271 flat angles C4'-P-C4' energy: -77.853 flat angles P-C4'-P energy: -63.202 tors. eta vs tors. theta energy: -103.426 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1172.571627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.571627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.997724 (E_RNA) where: Base-Base interactions energy: -811.161 where: short stacking energy: -341.393 Base-Backbone interact. energy: -0.856 local terms energy: -363.980687 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -80.574 flat angles P-C4'-P energy: -57.400 tors. eta vs tors. theta energy: -106.571 Dist. restrs. and SS energy: 3.426 (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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1133.426247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.426247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.220853 (E_RNA) where: Base-Base interactions energy: -792.129 where: short stacking energy: -356.856 Base-Backbone interact. energy: -0.863 local terms energy: -344.228465 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -77.267 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -111.867 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1113.855439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.855439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.028530 (E_RNA) where: Base-Base interactions energy: -755.911 where: short stacking energy: -324.647 Base-Backbone interact. energy: 1.515 local terms energy: -362.632485 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -79.081 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -100.529 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1065.188226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.188226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.990125 (E_RNA) where: Base-Base interactions energy: -719.893 where: short stacking energy: -307.467 Base-Backbone interact. energy: 0.787 local terms energy: -352.884143 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -79.538 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -95.995 Dist. restrs. and SS energy: 6.802 (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: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -934.098667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.098667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.828567 (E_RNA) where: Base-Base interactions energy: -642.402 where: short stacking energy: -262.256 Base-Backbone interact. energy: 0.320 local terms energy: -298.746422 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -68.169 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: 6.730 (S_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: 468 Temperature: 1.350000 Total energy: -1057.222443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.222443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.612797 (E_RNA) where: Base-Base interactions energy: -738.790 where: short stacking energy: -311.762 Base-Backbone interact. energy: 0.050 local terms energy: -320.872653 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -98.311 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1295.205518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.205518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.032956 (E_RNA) where: Base-Base interactions energy: -868.534 where: short stacking energy: -393.012 Base-Backbone interact. energy: -1.349 local terms energy: -427.150167 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -75.680 flat angles C4'-P-C4' energy: -92.719 flat angles P-C4'-P energy: -61.385 tors. eta vs tors. theta energy: -123.741 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1275.691999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.691999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.582330 (E_RNA) where: Base-Base interactions energy: -849.452 where: short stacking energy: -375.747 Base-Backbone interact. energy: -1.221 local terms energy: -428.908918 where: bonds (distance) C4'-P energy: -82.205 bonds (distance) P-C4' energy: -75.859 flat angles C4'-P-C4' energy: -89.137 flat angles P-C4'-P energy: -62.626 tors. eta vs tors. theta energy: -119.081 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1251.553468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.553468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.486890 (E_RNA) where: Base-Base interactions energy: -854.977 where: short stacking energy: -384.875 Base-Backbone interact. energy: -1.199 local terms energy: -397.310346 where: bonds (distance) C4'-P energy: -67.008 bonds (distance) P-C4' energy: -68.761 flat angles C4'-P-C4' energy: -81.042 flat angles P-C4'-P energy: -61.326 tors. eta vs tors. theta energy: -119.173 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1199.951351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.951351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.087607 (E_RNA) where: Base-Base interactions energy: -809.813 where: short stacking energy: -372.223 Base-Backbone interact. energy: -0.886 local terms energy: -391.388592 where: bonds (distance) C4'-P energy: -68.441 bonds (distance) P-C4' energy: -72.251 flat angles C4'-P-C4' energy: -89.638 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -116.472 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1184.899290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.899290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.111223 (E_RNA) where: Base-Base interactions energy: -838.617 where: short stacking energy: -367.893 Base-Backbone interact. energy: -0.882 local terms energy: -348.612042 where: bonds (distance) C4'-P energy: -58.577 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -105.521 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1122.518316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.518316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.149942 (E_RNA) where: Base-Base interactions energy: -765.725 where: short stacking energy: -315.669 Base-Backbone interact. energy: -0.676 local terms energy: -358.749318 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -64.583 flat angles C4'-P-C4' energy: -78.151 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -98.136 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1132.993164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.993164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.710152 (E_RNA) where: Base-Base interactions energy: -809.216 where: short stacking energy: -352.894 Base-Backbone interact. energy: -0.674 local terms energy: -324.819644 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -111.738 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1104.287845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.287845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.844999 (E_RNA) where: Base-Base interactions energy: -747.059 where: short stacking energy: -329.775 Base-Backbone interact. energy: -0.192 local terms energy: -361.594530 where: bonds (distance) C4'-P energy: -72.616 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -73.924 flat angles P-C4'-P energy: -54.478 tors. eta vs tors. theta energy: -98.572 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -904.217112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.217112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.373260 (E_RNA) where: Base-Base interactions energy: -614.868 where: short stacking energy: -250.467 Base-Backbone interact. energy: -0.659 local terms energy: -298.846033 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -52.131 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: 10.156 (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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1033.946680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.946680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.910131 (E_RNA) where: Base-Base interactions energy: -720.459 where: short stacking energy: -308.858 Base-Backbone interact. energy: -2.277 local terms energy: -317.173339 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -46.282 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1291.285341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.285341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.298653 (E_RNA) where: Base-Base interactions energy: -876.210 where: short stacking energy: -402.660 Base-Backbone interact. energy: -0.497 local terms energy: -417.591135 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -68.972 flat angles C4'-P-C4' energy: -86.578 flat angles P-C4'-P energy: -66.471 tors. eta vs tors. theta energy: -127.530 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1259.454324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.454324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.628045 (E_RNA) where: Base-Base interactions energy: -868.304 where: short stacking energy: -383.724 Base-Backbone interact. energy: -1.106 local terms energy: -392.217783 where: bonds (distance) C4'-P energy: -74.123 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -82.694 flat angles P-C4'-P energy: -52.810 tors. eta vs tors. theta energy: -111.441 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1233.087775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.087775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.543494 (E_RNA) where: Base-Base interactions energy: -843.206 where: short stacking energy: -366.493 Base-Backbone interact. energy: 0.330 local terms energy: -391.667517 where: bonds (distance) C4'-P energy: -71.823 bonds (distance) P-C4' energy: -66.221 flat angles C4'-P-C4' energy: -84.597 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -113.493 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1195.548414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.548414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.503579 (E_RNA) where: Base-Base interactions energy: -819.261 where: short stacking energy: -365.100 Base-Backbone interact. energy: -0.713 local terms energy: -378.529277 where: bonds (distance) C4'-P energy: -70.537 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -85.410 flat angles P-C4'-P energy: -59.494 tors. eta vs tors. theta energy: -103.798 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1181.073648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.073648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.879558 (E_RNA) where: Base-Base interactions energy: -802.023 where: short stacking energy: -354.093 Base-Backbone interact. energy: -0.481 local terms energy: -381.376073 where: bonds (distance) C4'-P energy: -64.773 bonds (distance) P-C4' energy: -63.033 flat angles C4'-P-C4' energy: -86.149 flat angles P-C4'-P energy: -57.264 tors. eta vs tors. theta energy: -110.156 Dist. restrs. and SS energy: 2.806 (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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1136.852473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.852473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.720589 (E_RNA) where: Base-Base interactions energy: -768.690 where: short stacking energy: -333.674 Base-Backbone interact. energy: 1.113 local terms energy: -372.143326 where: bonds (distance) C4'-P energy: -72.706 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -77.831 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -102.614 Dist. restrs. and SS energy: 2.868 (S_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: 470 Temperature: 1.200000 Total energy: -1149.466837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.466837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.747647 (E_RNA) where: Base-Base interactions energy: -794.870 where: short stacking energy: -358.250 Base-Backbone interact. energy: -1.193 local terms energy: -354.684397 where: bonds (distance) C4'-P energy: -72.197 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -45.170 tors. eta vs tors. theta energy: -105.708 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1065.268988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.268988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.400736 (E_RNA) where: Base-Base interactions energy: -740.666 where: short stacking energy: -311.148 Base-Backbone interact. energy: -0.620 local terms energy: -328.114638 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -73.331 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -97.818 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1067.512121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.512121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.876605 (E_RNA) where: Base-Base interactions energy: -731.824 where: short stacking energy: -313.787 Base-Backbone interact. energy: -0.544 local terms energy: -337.508907 where: bonds (distance) C4'-P energy: -58.198 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -83.566 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -96.518 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -907.563320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.563320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.569697 (E_RNA) where: Base-Base interactions energy: -629.980 where: short stacking energy: -262.815 Base-Backbone interact. energy: -1.406 local terms energy: -285.184091 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -75.697 Dist. restrs. and SS energy: 9.006 (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: 471 Temperature: 0.900000 Total energy: -1283.494861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.494861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.838143 (E_RNA) where: Base-Base interactions energy: -866.410 where: short stacking energy: -395.211 Base-Backbone interact. energy: 0.169 local terms energy: -419.596943 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -78.542 flat angles C4'-P-C4' energy: -90.595 flat angles P-C4'-P energy: -56.941 tors. eta vs tors. theta energy: -122.709 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1256.237242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.237242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.577545 (E_RNA) where: Base-Base interactions energy: -879.301 where: short stacking energy: -395.679 Base-Backbone interact. energy: -0.883 local terms energy: -378.393381 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -63.971 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -115.925 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1225.622309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.622309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.060103 (E_RNA) where: Base-Base interactions energy: -836.227 where: short stacking energy: -342.218 Base-Backbone interact. energy: -1.511 local terms energy: -390.322478 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -71.716 flat angles C4'-P-C4' energy: -83.201 flat angles P-C4'-P energy: -58.474 tors. eta vs tors. theta energy: -104.764 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1210.526286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.526286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.135594 (E_RNA) where: Base-Base interactions energy: -809.537 where: short stacking energy: -374.360 Base-Backbone interact. energy: -1.615 local terms energy: -401.983249 where: bonds (distance) C4'-P energy: -65.179 bonds (distance) P-C4' energy: -72.493 flat angles C4'-P-C4' energy: -83.182 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -119.494 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1191.069468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.069468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.588010 (E_RNA) where: Base-Base interactions energy: -814.777 where: short stacking energy: -365.435 Base-Backbone interact. energy: -0.810 local terms energy: -379.001395 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -79.694 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -106.445 Dist. restrs. and SS energy: 3.519 (S_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: 471 Temperature: 1.150000 Total energy: -1173.290184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.290184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.495222 (E_RNA) where: Base-Base interactions energy: -813.872 where: short stacking energy: -358.209 Base-Backbone interact. energy: -2.219 local terms energy: -358.403670 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -81.074 flat angles P-C4'-P energy: -51.705 tors. eta vs tors. theta energy: -105.118 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1113.476841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.476841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.233636 (E_RNA) where: Base-Base interactions energy: -765.107 where: short stacking energy: -301.814 Base-Backbone interact. energy: 0.092 local terms energy: -350.218396 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -62.552 flat angles C4'-P-C4' energy: -74.294 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -100.195 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1061.090798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.090798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.216836 (E_RNA) where: Base-Base interactions energy: -737.622 where: short stacking energy: -308.639 Base-Backbone interact. energy: -1.151 local terms energy: -323.443583 where: bonds (distance) C4'-P energy: -77.452 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -44.750 tors. eta vs tors. theta energy: -82.045 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1077.414850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.414850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.992831 (E_RNA) where: Base-Base interactions energy: -763.336 where: short stacking energy: -326.215 Base-Backbone interact. energy: 0.033 local terms energy: -317.689780 where: bonds (distance) C4'-P energy: -62.073 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -99.776 Dist. restrs. and SS energy: 3.578 (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: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -891.706421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.706421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.391349 (E_RNA) where: Base-Base interactions energy: -630.613 where: short stacking energy: -272.618 Base-Backbone interact. energy: -1.986 local terms energy: -269.792436 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -71.975 Dist. restrs. and SS energy: 10.685 (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: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1271.341765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.341765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.895302 (E_RNA) where: Base-Base interactions energy: -858.490 where: short stacking energy: -376.629 Base-Backbone interact. energy: -0.708 local terms energy: -414.697047 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -76.293 flat angles C4'-P-C4' energy: -88.589 flat angles P-C4'-P energy: -58.173 tors. eta vs tors. theta energy: -116.986 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1247.635060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.635060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.290025 (E_RNA) where: Base-Base interactions energy: -847.401 where: short stacking energy: -395.088 Base-Backbone interact. energy: -1.277 local terms energy: -401.612594 where: bonds (distance) C4'-P energy: -69.449 bonds (distance) P-C4' energy: -77.189 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -120.986 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1239.057519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.057519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.842735 (E_RNA) where: Base-Base interactions energy: -833.774 where: short stacking energy: -370.267 Base-Backbone interact. energy: -1.481 local terms energy: -405.588057 where: bonds (distance) C4'-P energy: -72.854 bonds (distance) P-C4' energy: -74.762 flat angles C4'-P-C4' energy: -79.460 flat angles P-C4'-P energy: -65.202 tors. eta vs tors. theta energy: -113.310 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1217.434140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.434140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.102301 (E_RNA) where: Base-Base interactions energy: -834.257 where: short stacking energy: -381.944 Base-Backbone interact. energy: -0.266 local terms energy: -385.579650 where: bonds (distance) C4'-P energy: -68.351 bonds (distance) P-C4' energy: -64.350 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -118.759 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1186.697476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.697476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.651733 (E_RNA) where: Base-Base interactions energy: -811.270 where: short stacking energy: -367.257 Base-Backbone interact. energy: -1.654 local terms energy: -375.727461 where: bonds (distance) C4'-P energy: -63.974 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -78.227 flat angles P-C4'-P energy: -54.554 tors. eta vs tors. theta energy: -113.332 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1154.442531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.442531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.815582 (E_RNA) where: Base-Base interactions energy: -782.845 where: short stacking energy: -345.741 Base-Backbone interact. energy: -1.387 local terms energy: -373.583450 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -108.935 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1097.572446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.572446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.798460 (E_RNA) where: Base-Base interactions energy: -752.612 where: short stacking energy: -327.881 Base-Backbone interact. energy: -1.338 local terms energy: -346.848314 where: bonds (distance) C4'-P energy: -68.346 bonds (distance) P-C4' energy: -64.351 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -102.530 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1110.682035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.682035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.452348 (E_RNA) where: Base-Base interactions energy: -758.258 where: short stacking energy: -332.583 Base-Backbone interact. energy: 0.184 local terms energy: -355.378486 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -74.815 flat angles P-C4'-P energy: -46.921 tors. eta vs tors. theta energy: -101.073 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1077.481921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.481921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.584898 (E_RNA) where: Base-Base interactions energy: -752.705 where: short stacking energy: -334.670 Base-Backbone interact. energy: -2.406 local terms energy: -326.474065 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -99.475 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -874.768333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.768333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.993629 (E_RNA) where: Base-Base interactions energy: -620.061 where: short stacking energy: -253.978 Base-Backbone interact. energy: 1.699 local terms energy: -266.632072 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: 10.225 (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: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1323.583639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.583639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.534259 (E_RNA) where: Base-Base interactions energy: -886.862 where: short stacking energy: -395.196 Base-Backbone interact. energy: -2.175 local terms energy: -436.497561 where: bonds (distance) C4'-P energy: -73.721 bonds (distance) P-C4' energy: -80.496 flat angles C4'-P-C4' energy: -90.808 flat angles P-C4'-P energy: -63.994 tors. eta vs tors. theta energy: -127.478 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1246.963393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.963393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.121708 (E_RNA) where: Base-Base interactions energy: -851.515 where: short stacking energy: -363.808 Base-Backbone interact. energy: -0.778 local terms energy: -396.828819 where: bonds (distance) C4'-P energy: -74.426 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -84.886 flat angles P-C4'-P energy: -63.992 tors. eta vs tors. theta energy: -108.863 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1251.380425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.380425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.982720 (E_RNA) where: Base-Base interactions energy: -834.303 where: short stacking energy: -374.652 Base-Backbone interact. energy: 1.311 local terms energy: -420.990769 where: bonds (distance) C4'-P energy: -76.035 bonds (distance) P-C4' energy: -79.226 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -60.974 tors. eta vs tors. theta energy: -120.019 Dist. restrs. and SS energy: 2.602 (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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1202.066358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.066358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.783796 (E_RNA) where: Base-Base interactions energy: -831.256 where: short stacking energy: -362.728 Base-Backbone interact. energy: -0.699 local terms energy: -372.829525 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -76.660 flat angles P-C4'-P energy: -59.633 tors. eta vs tors. theta energy: -108.990 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1174.560953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.560953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.306097 (E_RNA) where: Base-Base interactions energy: -792.454 where: short stacking energy: -329.770 Base-Backbone interact. energy: -1.619 local terms energy: -382.232656 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -78.387 flat angles C4'-P-C4' energy: -82.743 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -108.002 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1155.107867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.107867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.884128 (E_RNA) where: Base-Base interactions energy: -786.675 where: short stacking energy: -342.532 Base-Backbone interact. energy: -0.909 local terms energy: -371.300195 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -66.722 flat angles C4'-P-C4' energy: -72.924 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -105.981 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1106.045757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.045757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.318586 (E_RNA) where: Base-Base interactions energy: -758.988 where: short stacking energy: -323.805 Base-Backbone interact. energy: -0.857 local terms energy: -348.473164 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -67.017 flat angles C4'-P-C4' energy: -75.348 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -102.222 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1081.430298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.430298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.470767 (E_RNA) where: Base-Base interactions energy: -733.930 where: short stacking energy: -322.878 Base-Backbone interact. energy: -0.372 local terms energy: -350.169227 where: bonds (distance) C4'-P energy: -63.114 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -68.626 flat angles P-C4'-P energy: -51.240 tors. eta vs tors. theta energy: -104.303 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1070.815118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.815118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.179579 (E_RNA) where: Base-Base interactions energy: -753.515 where: short stacking energy: -319.228 Base-Backbone interact. energy: -0.559 local terms energy: -320.104958 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -842.847625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.847625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.747819 (E_RNA) where: Base-Base interactions energy: -584.269 where: short stacking energy: -248.840 Base-Backbone interact. energy: -1.771 local terms energy: -266.707681 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1298.165863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.165863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.850058 (E_RNA) where: Base-Base interactions energy: -869.976 where: short stacking energy: -395.304 Base-Backbone interact. energy: -1.526 local terms energy: -428.347678 where: bonds (distance) C4'-P energy: -72.271 bonds (distance) P-C4' energy: -75.831 flat angles C4'-P-C4' energy: -93.101 flat angles P-C4'-P energy: -66.249 tors. eta vs tors. theta energy: -120.896 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1261.934816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.934816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.223681 (E_RNA) where: Base-Base interactions energy: -851.118 where: short stacking energy: -378.591 Base-Backbone interact. energy: 0.457 local terms energy: -413.562075 where: bonds (distance) C4'-P energy: -80.023 bonds (distance) P-C4' energy: -69.279 flat angles C4'-P-C4' energy: -88.556 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -124.497 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1228.597003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.597003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.724138 (E_RNA) where: Base-Base interactions energy: -847.375 where: short stacking energy: -376.842 Base-Backbone interact. energy: 0.816 local terms energy: -385.165588 where: bonds (distance) C4'-P energy: -66.094 bonds (distance) P-C4' energy: -64.929 flat angles C4'-P-C4' energy: -86.126 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -121.687 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1186.837364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.837364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.835651 (E_RNA) where: Base-Base interactions energy: -802.922 where: short stacking energy: -363.406 Base-Backbone interact. energy: -0.615 local terms energy: -386.298902 where: bonds (distance) C4'-P energy: -73.537 bonds (distance) P-C4' energy: -69.691 flat angles C4'-P-C4' energy: -80.545 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -113.505 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1178.980646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.980646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.376313 (E_RNA) where: Base-Base interactions energy: -802.907 where: short stacking energy: -352.386 Base-Backbone interact. energy: -1.563 local terms energy: -375.906099 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -79.097 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -105.834 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1153.896918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.896918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.976893 (E_RNA) where: Base-Base interactions energy: -799.954 where: short stacking energy: -341.401 Base-Backbone interact. energy: 1.820 local terms energy: -358.842682 where: bonds (distance) C4'-P energy: -76.882 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -106.423 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1119.343455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.343455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.131855 (E_RNA) where: Base-Base interactions energy: -784.673 where: short stacking energy: -346.447 Base-Backbone interact. energy: -1.039 local terms energy: -337.419343 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -80.403 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -102.101 Dist. restrs. and SS energy: 3.788 (S_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: 474 Temperature: 1.250000 Total energy: -1102.769175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.769175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.272580 (E_RNA) where: Base-Base interactions energy: -770.421 where: short stacking energy: -321.903 Base-Backbone interact. energy: -0.394 local terms energy: -335.457866 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -72.211 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -100.651 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1086.853801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.853801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.269622 (E_RNA) where: Base-Base interactions energy: -734.249 where: short stacking energy: -319.207 Base-Backbone interact. energy: 0.253 local terms energy: -355.273569 where: bonds (distance) C4'-P energy: -68.403 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -106.281 Dist. restrs. and SS energy: 2.416 (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: 474 Temperature: 1.350000 Total energy: -864.427681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.427681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.274930 (E_RNA) where: Base-Base interactions energy: -584.156 where: short stacking energy: -242.321 Base-Backbone interact. energy: -1.387 local terms energy: -286.732015 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -71.502 Dist. restrs. and SS energy: 7.847 (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: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1303.830795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.830795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.823928 (E_RNA) where: Base-Base interactions energy: -882.392 where: short stacking energy: -390.754 Base-Backbone interact. energy: -1.295 local terms energy: -422.136438 where: bonds (distance) C4'-P energy: -73.515 bonds (distance) P-C4' energy: -76.987 flat angles C4'-P-C4' energy: -81.909 flat angles P-C4'-P energy: -72.115 tors. eta vs tors. theta energy: -117.609 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1244.711802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.711802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.027126 (E_RNA) where: Base-Base interactions energy: -857.509 where: short stacking energy: -382.618 Base-Backbone interact. energy: 2.513 local terms energy: -393.030682 where: bonds (distance) C4'-P energy: -72.563 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -82.006 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -114.560 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1245.306936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.306936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.864584 (E_RNA) where: Base-Base interactions energy: -855.145 where: short stacking energy: -378.480 Base-Backbone interact. energy: -0.183 local terms energy: -394.536610 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -90.886 flat angles P-C4'-P energy: -64.508 tors. eta vs tors. theta energy: -114.201 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1204.822450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.822450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.509276 (E_RNA) where: Base-Base interactions energy: -832.616 where: short stacking energy: -365.413 Base-Backbone interact. energy: -0.267 local terms energy: -374.626800 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -72.704 flat angles C4'-P-C4' energy: -69.929 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -112.790 Dist. restrs. and SS energy: 2.687 (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: 475 Temperature: 1.100000 Total energy: -1169.289576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.289576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.151990 (E_RNA) where: Base-Base interactions energy: -800.436 where: short stacking energy: -355.069 Base-Backbone interact. energy: -0.142 local terms energy: -370.573258 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -77.987 flat angles C4'-P-C4' energy: -74.224 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -109.453 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1151.982739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.982739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.858200 (E_RNA) where: Base-Base interactions energy: -796.542 where: short stacking energy: -339.100 Base-Backbone interact. energy: -1.178 local terms energy: -356.137870 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -99.613 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1133.528561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.528561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.556019 (E_RNA) where: Base-Base interactions energy: -792.867 where: short stacking energy: -344.608 Base-Backbone interact. energy: 1.337 local terms energy: -344.026730 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -109.841 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1072.074100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.074100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.714932 (E_RNA) where: Base-Base interactions energy: -738.962 where: short stacking energy: -325.900 Base-Backbone interact. energy: 0.919 local terms energy: -340.672279 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -77.537 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -96.672 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1065.213993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.213993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.970205 (E_RNA) where: Base-Base interactions energy: -739.301 where: short stacking energy: -323.082 Base-Backbone interact. energy: -1.488 local terms energy: -327.181428 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -73.321 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -90.049 Dist. restrs. and SS energy: 2.756 (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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -854.315100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.315100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.577272 (E_RNA) where: Base-Base interactions energy: -561.437 where: short stacking energy: -211.722 Base-Backbone interact. energy: -0.887 local terms energy: -301.253314 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -72.738 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -54.743 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1276.141898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.141898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.734697 (E_RNA) where: Base-Base interactions energy: -872.313 where: short stacking energy: -389.340 Base-Backbone interact. energy: -0.868 local terms energy: -405.553700 where: bonds (distance) C4'-P energy: -70.088 bonds (distance) P-C4' energy: -68.705 flat angles C4'-P-C4' energy: -86.023 flat angles P-C4'-P energy: -62.149 tors. eta vs tors. theta energy: -118.589 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1244.342098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.342098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.266912 (E_RNA) where: Base-Base interactions energy: -843.721 where: short stacking energy: -385.848 Base-Backbone interact. energy: 1.133 local terms energy: -403.679331 where: bonds (distance) C4'-P energy: -76.280 bonds (distance) P-C4' energy: -77.112 flat angles C4'-P-C4' energy: -77.762 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -115.107 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1244.187167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.187167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.914594 (E_RNA) where: Base-Base interactions energy: -844.091 where: short stacking energy: -377.901 Base-Backbone interact. energy: -0.133 local terms energy: -403.690681 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -72.244 flat angles C4'-P-C4' energy: -85.052 flat angles P-C4'-P energy: -57.187 tors. eta vs tors. theta energy: -120.171 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1214.290020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.290020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.460959 (E_RNA) where: Base-Base interactions energy: -821.576 where: short stacking energy: -364.994 Base-Backbone interact. energy: 1.015 local terms energy: -397.899634 where: bonds (distance) C4'-P energy: -76.505 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -84.860 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -118.763 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1171.193963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.193963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.342462 (E_RNA) where: Base-Base interactions energy: -800.403 where: short stacking energy: -346.994 Base-Backbone interact. energy: -1.825 local terms energy: -371.114544 where: bonds (distance) C4'-P energy: -65.620 bonds (distance) P-C4' energy: -70.079 flat angles C4'-P-C4' energy: -74.946 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -112.909 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1167.100859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.100859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.615322 (E_RNA) where: Base-Base interactions energy: -787.809 where: short stacking energy: -359.501 Base-Backbone interact. energy: -0.747 local terms energy: -381.058812 where: bonds (distance) C4'-P energy: -68.987 bonds (distance) P-C4' energy: -75.422 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -107.110 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1119.575237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.575237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.476252 (E_RNA) where: Base-Base interactions energy: -768.667 where: short stacking energy: -336.953 Base-Backbone interact. energy: 0.237 local terms energy: -354.046287 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -67.528 flat angles C4'-P-C4' energy: -76.403 flat angles P-C4'-P energy: -51.169 tors. eta vs tors. theta energy: -100.099 Dist. restrs. and SS energy: 2.901 (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: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1084.581339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.581339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.863955 (E_RNA) where: Base-Base interactions energy: -738.891 where: short stacking energy: -303.218 Base-Backbone interact. energy: 0.230 local terms energy: -349.202805 where: bonds (distance) C4'-P energy: -65.898 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -69.989 flat angles P-C4'-P energy: -52.012 tors. eta vs tors. theta energy: -96.466 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1041.653699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.653699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.642536 (E_RNA) where: Base-Base interactions energy: -729.530 where: short stacking energy: -302.866 Base-Backbone interact. energy: 4.111 local terms energy: -319.223811 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -68.756 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -88.756 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -847.879021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.879021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.112648 (E_RNA) where: Base-Base interactions energy: -587.703 where: short stacking energy: -228.877 Base-Backbone interact. energy: -1.172 local terms energy: -267.236928 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 8.234 (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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1283.518864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.518864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.207439 (E_RNA) where: Base-Base interactions energy: -865.901 where: short stacking energy: -389.017 Base-Backbone interact. energy: 0.158 local terms energy: -419.464650 where: bonds (distance) C4'-P energy: -74.252 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -93.715 flat angles P-C4'-P energy: -62.437 tors. eta vs tors. theta energy: -123.522 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1287.951288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.951288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.758548 (E_RNA) where: Base-Base interactions energy: -873.555 where: short stacking energy: -403.716 Base-Backbone interact. energy: -0.235 local terms energy: -416.968475 where: bonds (distance) C4'-P energy: -75.892 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -88.805 flat angles P-C4'-P energy: -54.475 tors. eta vs tors. theta energy: -128.330 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1232.044036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.044036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.177796 (E_RNA) where: Base-Base interactions energy: -854.954 where: short stacking energy: -367.247 Base-Backbone interact. energy: 2.098 local terms energy: -382.321301 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -82.450 flat angles P-C4'-P energy: -58.744 tors. eta vs tors. theta energy: -110.081 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1194.767812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.767812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.014847 (E_RNA) where: Base-Base interactions energy: -814.439 where: short stacking energy: -354.546 Base-Backbone interact. energy: -1.246 local terms energy: -380.330248 where: bonds (distance) C4'-P energy: -73.306 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -85.017 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -112.802 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1160.595043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.595043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.707311 (E_RNA) where: Base-Base interactions energy: -821.131 where: short stacking energy: -358.069 Base-Backbone interact. energy: 0.252 local terms energy: -342.828404 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -67.249 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -105.239 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1142.518932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.518932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.662997 (E_RNA) where: Base-Base interactions energy: -795.737 where: short stacking energy: -348.245 Base-Backbone interact. energy: -0.691 local terms energy: -349.234988 where: bonds (distance) C4'-P energy: -68.490 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -76.712 flat angles P-C4'-P energy: -54.744 tors. eta vs tors. theta energy: -95.360 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1132.257809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.257809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.288388 (E_RNA) where: Base-Base interactions energy: -775.066 where: short stacking energy: -342.933 Base-Backbone interact. energy: -1.178 local terms energy: -360.043664 where: bonds (distance) C4'-P energy: -70.248 bonds (distance) P-C4' energy: -67.818 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -51.219 tors. eta vs tors. theta energy: -102.875 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1016.307497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.307497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.523870 (E_RNA) where: Base-Base interactions energy: -705.649 where: short stacking energy: -299.389 Base-Backbone interact. energy: -1.360 local terms energy: -320.515129 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -89.971 Dist. restrs. and SS energy: 11.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1019.695753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.695753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.081416 (E_RNA) where: Base-Base interactions energy: -698.785 where: short stacking energy: -314.822 Base-Backbone interact. energy: -0.227 local terms energy: -327.069368 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -74.023 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -90.698 Dist. restrs. and SS energy: 6.386 (S_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: 477 Temperature: 1.350000 Total energy: -836.225861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.225861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.899868 (E_RNA) where: Base-Base interactions energy: -571.169 where: short stacking energy: -228.631 Base-Backbone interact. energy: -1.196 local terms energy: -273.534855 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1280.277193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.277193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.588257 (E_RNA) where: Base-Base interactions energy: -866.789 where: short stacking energy: -394.173 Base-Backbone interact. energy: -1.437 local terms energy: -414.362522 where: bonds (distance) C4'-P energy: -60.410 bonds (distance) P-C4' energy: -79.708 flat angles C4'-P-C4' energy: -90.228 flat angles P-C4'-P energy: -64.082 tors. eta vs tors. theta energy: -119.934 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1240.154879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.154879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.446433 (E_RNA) where: Base-Base interactions energy: -846.827 where: short stacking energy: -360.877 Base-Backbone interact. energy: -1.082 local terms energy: -394.537440 where: bonds (distance) C4'-P energy: -74.715 bonds (distance) P-C4' energy: -68.817 flat angles C4'-P-C4' energy: -80.048 flat angles P-C4'-P energy: -55.628 tors. eta vs tors. theta energy: -115.330 Dist. restrs. and SS energy: 2.292 (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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1234.058640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.058640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.002857 (E_RNA) where: Base-Base interactions energy: -849.849 where: short stacking energy: -388.176 Base-Backbone interact. energy: -1.835 local terms energy: -385.319014 where: bonds (distance) C4'-P energy: -64.395 bonds (distance) P-C4' energy: -73.553 flat angles C4'-P-C4' energy: -78.946 flat angles P-C4'-P energy: -50.907 tors. eta vs tors. theta energy: -117.518 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1222.719620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.719620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.491131 (E_RNA) where: Base-Base interactions energy: -839.427 where: short stacking energy: -354.600 Base-Backbone interact. energy: 4.341 local terms energy: -390.405725 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -70.771 flat angles C4'-P-C4' energy: -85.086 flat angles P-C4'-P energy: -51.893 tors. eta vs tors. theta energy: -119.800 Dist. restrs. and SS energy: 2.772 (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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1176.074865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.074865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.937125 (E_RNA) where: Base-Base interactions energy: -796.128 where: short stacking energy: -352.828 Base-Backbone interact. energy: -0.811 local terms energy: -381.997781 where: bonds (distance) C4'-P energy: -71.640 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -77.160 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -112.815 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1138.904493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.904493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.663240 (E_RNA) where: Base-Base interactions energy: -769.979 where: short stacking energy: -329.227 Base-Backbone interact. energy: -1.196 local terms energy: -370.488500 where: bonds (distance) C4'-P energy: -79.278 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -81.629 flat angles P-C4'-P energy: -58.808 tors. eta vs tors. theta energy: -97.069 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1142.677791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.677791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.024337 (E_RNA) where: Base-Base interactions energy: -768.431 where: short stacking energy: -345.625 Base-Backbone interact. energy: 0.201 local terms energy: -376.793842 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -82.364 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -108.972 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1048.960848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.960848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.189789 (E_RNA) where: Base-Base interactions energy: -714.993 where: short stacking energy: -292.298 Base-Backbone interact. energy: -2.861 local terms energy: -335.335948 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -70.565 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -87.800 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1025.458008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.458008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.659315 (E_RNA) where: Base-Base interactions energy: -721.133 where: short stacking energy: -300.743 Base-Backbone interact. energy: -1.081 local terms energy: -307.445550 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -68.190 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -83.138 Dist. restrs. and SS energy: 4.201 (S_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: 478 Temperature: 1.350000 Total energy: -871.998174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.998174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.871034 (E_RNA) where: Base-Base interactions energy: -596.951 where: short stacking energy: -246.929 Base-Backbone interact. energy: -1.322 local terms energy: -285.598332 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 11.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1278.796428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.796428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.644899 (E_RNA) where: Base-Base interactions energy: -867.164 where: short stacking energy: -396.371 Base-Backbone interact. energy: -1.268 local terms energy: -413.212959 where: bonds (distance) C4'-P energy: -68.611 bonds (distance) P-C4' energy: -69.000 flat angles C4'-P-C4' energy: -83.485 flat angles P-C4'-P energy: -72.342 tors. eta vs tors. theta energy: -119.775 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1265.046711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.046711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.662999 (E_RNA) where: Base-Base interactions energy: -870.825 where: short stacking energy: -388.485 Base-Backbone interact. energy: -1.581 local terms energy: -395.256457 where: bonds (distance) C4'-P energy: -59.380 bonds (distance) P-C4' energy: -78.311 flat angles C4'-P-C4' energy: -76.640 flat angles P-C4'-P energy: -65.261 tors. eta vs tors. theta energy: -115.664 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1233.434574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.434574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.023598 (E_RNA) where: Base-Base interactions energy: -835.947 where: short stacking energy: -378.389 Base-Backbone interact. energy: -1.940 local terms energy: -397.136434 where: bonds (distance) C4'-P energy: -78.843 bonds (distance) P-C4' energy: -73.797 flat angles C4'-P-C4' energy: -84.881 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -112.815 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1211.144841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.144841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.965820 (E_RNA) where: Base-Base interactions energy: -836.071 where: short stacking energy: -374.826 Base-Backbone interact. energy: -1.541 local terms energy: -376.353213 where: bonds (distance) C4'-P energy: -69.254 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -114.779 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1180.982088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.982088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.094476 (E_RNA) where: Base-Base interactions energy: -807.950 where: short stacking energy: -338.004 Base-Backbone interact. energy: -2.299 local terms energy: -372.844905 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -67.918 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -110.232 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1147.389530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.389530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.926666 (E_RNA) where: Base-Base interactions energy: -781.459 where: short stacking energy: -324.438 Base-Backbone interact. energy: -0.890 local terms energy: -367.577830 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -81.234 flat angles P-C4'-P energy: -51.576 tors. eta vs tors. theta energy: -106.271 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1100.277879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.277879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.026129 (E_RNA) where: Base-Base interactions energy: -765.369 where: short stacking energy: -328.876 Base-Backbone interact. energy: -1.641 local terms energy: -336.016326 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -106.860 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1067.878413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.878413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.758073 (E_RNA) where: Base-Base interactions energy: -734.025 where: short stacking energy: -327.284 Base-Backbone interact. energy: 2.161 local terms energy: -338.894007 where: bonds (distance) C4'-P energy: -61.004 bonds (distance) P-C4' energy: -68.601 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -100.163 Dist. restrs. and SS energy: 2.880 (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: 479 Temperature: 1.300000 Total energy: -1056.869310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.869310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.000477 (E_RNA) where: Base-Base interactions energy: -713.595 where: short stacking energy: -283.506 Base-Backbone interact. energy: 0.139 local terms energy: -350.544476 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -68.481 flat angles C4'-P-C4' energy: -81.507 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -84.121 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -887.632999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.632999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.786694 (E_RNA) where: Base-Base interactions energy: -619.750 where: short stacking energy: -258.593 Base-Backbone interact. energy: -1.177 local terms energy: -283.859740 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -66.223 Dist. restrs. and SS energy: 17.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1283.904620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.904620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.335500 (E_RNA) where: Base-Base interactions energy: -865.378 where: short stacking energy: -376.832 Base-Backbone interact. energy: 1.796 local terms energy: -422.753626 where: bonds (distance) C4'-P energy: -78.586 bonds (distance) P-C4' energy: -80.322 flat angles C4'-P-C4' energy: -85.583 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -119.788 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1258.560780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.560780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.496231 (E_RNA) where: Base-Base interactions energy: -851.074 where: short stacking energy: -396.667 Base-Backbone interact. energy: -0.754 local terms energy: -408.668210 where: bonds (distance) C4'-P energy: -68.683 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -85.867 flat angles P-C4'-P energy: -62.398 tors. eta vs tors. theta energy: -115.361 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1234.876420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.876420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.574132 (E_RNA) where: Base-Base interactions energy: -826.284 where: short stacking energy: -377.292 Base-Backbone interact. energy: -0.543 local terms energy: -411.747340 where: bonds (distance) C4'-P energy: -70.614 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -81.648 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -128.913 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1226.965422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.965422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.053994 (E_RNA) where: Base-Base interactions energy: -829.160 where: short stacking energy: -381.266 Base-Backbone interact. energy: -1.089 local terms energy: -398.804779 where: bonds (distance) C4'-P energy: -73.863 bonds (distance) P-C4' energy: -70.671 flat angles C4'-P-C4' energy: -86.558 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -111.236 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1165.570649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.570649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.121074 (E_RNA) where: Base-Base interactions energy: -796.006 where: short stacking energy: -335.913 Base-Backbone interact. energy: -0.133 local terms energy: -371.982932 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -67.331 flat angles C4'-P-C4' energy: -80.473 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -102.481 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1144.506835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.506835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.636403 (E_RNA) where: Base-Base interactions energy: -775.764 where: short stacking energy: -334.974 Base-Backbone interact. energy: 0.347 local terms energy: -371.219174 where: bonds (distance) C4'-P energy: -69.948 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -78.636 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -102.169 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1147.173206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.173206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.235689 (E_RNA) where: Base-Base interactions energy: -802.728 where: short stacking energy: -361.078 Base-Backbone interact. energy: 0.250 local terms energy: -346.758060 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -79.109 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -109.037 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1085.998618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.998618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.075840 (E_RNA) where: Base-Base interactions energy: -753.656 where: short stacking energy: -331.494 Base-Backbone interact. energy: -1.070 local terms energy: -333.349859 where: bonds (distance) C4'-P energy: -63.398 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -75.249 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -98.429 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1014.110289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.110289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.355139 (E_RNA) where: Base-Base interactions energy: -698.370 where: short stacking energy: -298.213 Base-Backbone interact. energy: 2.040 local terms energy: -324.024990 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -89.401 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -862.974953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.974953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.643190 (E_RNA) where: Base-Base interactions energy: -589.568 where: short stacking energy: -237.229 Base-Backbone interact. energy: -0.840 local terms energy: -288.235776 where: bonds (distance) C4'-P energy: -64.085 bonds (distance) P-C4' energy: -65.244 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1304.019785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.019785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.569268 (E_RNA) where: Base-Base interactions energy: -887.995 where: short stacking energy: -407.114 Base-Backbone interact. energy: 1.442 local terms energy: -420.016347 where: bonds (distance) C4'-P energy: -77.542 bonds (distance) P-C4' energy: -77.583 flat angles C4'-P-C4' energy: -82.390 flat angles P-C4'-P energy: -60.908 tors. eta vs tors. theta energy: -121.593 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1262.573713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.573713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.781821 (E_RNA) where: Base-Base interactions energy: -877.218 where: short stacking energy: -394.282 Base-Backbone interact. energy: -0.779 local terms energy: -386.785254 where: bonds (distance) C4'-P energy: -67.260 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -92.498 flat angles P-C4'-P energy: -44.976 tors. eta vs tors. theta energy: -118.579 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1243.231269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.231269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.727250 (E_RNA) where: Base-Base interactions energy: -846.772 where: short stacking energy: -377.746 Base-Backbone interact. energy: -1.281 local terms energy: -397.674301 where: bonds (distance) C4'-P energy: -86.096 bonds (distance) P-C4' energy: -73.452 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -108.789 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1230.484241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.484241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.962601 (E_RNA) where: Base-Base interactions energy: -831.714 where: short stacking energy: -374.525 Base-Backbone interact. energy: 1.121 local terms energy: -402.369856 where: bonds (distance) C4'-P energy: -71.930 bonds (distance) P-C4' energy: -80.006 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -112.275 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1188.939237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.939237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.704607 (E_RNA) where: Base-Base interactions energy: -811.967 where: short stacking energy: -339.908 Base-Backbone interact. energy: 1.025 local terms energy: -380.763207 where: bonds (distance) C4'-P energy: -64.371 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -114.545 Dist. restrs. and SS energy: 2.765 (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: 481 Temperature: 1.150000 Total energy: -1165.429597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.429597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.355138 (E_RNA) where: Base-Base interactions energy: -810.638 where: short stacking energy: -367.921 Base-Backbone interact. energy: -0.709 local terms energy: -356.008357 where: bonds (distance) C4'-P energy: -64.256 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -74.560 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -106.677 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1130.860730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.860730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.447466 (E_RNA) where: Base-Base interactions energy: -774.875 where: short stacking energy: -333.144 Base-Backbone interact. energy: 1.920 local terms energy: -359.492888 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -77.793 flat angles P-C4'-P energy: -47.911 tors. eta vs tors. theta energy: -95.440 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1084.111575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.111575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.282420 (E_RNA) where: Base-Base interactions energy: -729.643 where: short stacking energy: -329.889 Base-Backbone interact. energy: -0.737 local terms energy: -360.903005 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -86.172 flat angles P-C4'-P energy: -48.220 tors. eta vs tors. theta energy: -100.930 Dist. restrs. and SS energy: 7.171 (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: 481 Temperature: 1.300000 Total energy: -1046.326750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.326750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.382537 (E_RNA) where: Base-Base interactions energy: -727.638 where: short stacking energy: -292.708 Base-Backbone interact. energy: -1.300 local terms energy: -333.444314 where: bonds (distance) C4'-P energy: -66.028 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: 16.056 (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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -861.313557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.313557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.784258 (E_RNA) where: Base-Base interactions energy: -584.138 where: short stacking energy: -253.958 Base-Backbone interact. energy: -2.093 local terms energy: -291.553161 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -64.436 Dist. restrs. and SS energy: 16.471 (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: 482 Temperature: 0.900000 Total energy: -1279.512227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.512227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.197047 (E_RNA) where: Base-Base interactions energy: -886.187 where: short stacking energy: -382.208 Base-Backbone interact. energy: -0.764 local terms energy: -395.246529 where: bonds (distance) C4'-P energy: -70.909 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -87.067 flat angles P-C4'-P energy: -57.688 tors. eta vs tors. theta energy: -115.268 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1266.638122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.638122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.226620 (E_RNA) where: Base-Base interactions energy: -858.900 where: short stacking energy: -372.562 Base-Backbone interact. energy: -0.416 local terms energy: -409.910011 where: bonds (distance) C4'-P energy: -76.686 bonds (distance) P-C4' energy: -76.532 flat angles C4'-P-C4' energy: -88.250 flat angles P-C4'-P energy: -56.370 tors. eta vs tors. theta energy: -112.073 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1247.710745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.710745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.221162 (E_RNA) where: Base-Base interactions energy: -850.917 where: short stacking energy: -376.469 Base-Backbone interact. energy: -0.797 local terms energy: -398.506938 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -79.821 flat angles C4'-P-C4' energy: -88.480 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -115.926 Dist. restrs. and SS energy: 2.510 (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: 482 Temperature: 1.050000 Total energy: -1204.718139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.718139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.528916 (E_RNA) where: Base-Base interactions energy: -832.783 where: short stacking energy: -373.205 Base-Backbone interact. energy: -1.270 local terms energy: -372.475634 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -68.483 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -108.556 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1177.522513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.522513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.335570 (E_RNA) where: Base-Base interactions energy: -784.774 where: short stacking energy: -336.222 Base-Backbone interact. energy: -0.611 local terms energy: -394.950914 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -88.105 flat angles P-C4'-P energy: -58.883 tors. eta vs tors. theta energy: -105.643 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1136.705233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.705233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.001588 (E_RNA) where: Base-Base interactions energy: -791.852 where: short stacking energy: -342.258 Base-Backbone interact. energy: 0.129 local terms energy: -348.279136 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -66.994 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -105.629 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1129.430074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.430074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.124886 (E_RNA) where: Base-Base interactions energy: -778.279 where: short stacking energy: -344.524 Base-Backbone interact. energy: -1.656 local terms energy: -352.190140 where: bonds (distance) C4'-P energy: -65.250 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -65.863 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -106.018 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1077.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.406286 (E_RNA) where: Base-Base interactions energy: -750.923 where: short stacking energy: -321.021 Base-Backbone interact. energy: 0.235 local terms energy: -330.718352 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -62.347 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -105.677 Dist. restrs. and SS energy: 3.500 (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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1032.096267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.096267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.559519 (E_RNA) where: Base-Base interactions energy: -704.351 where: short stacking energy: -300.492 Base-Backbone interact. energy: -0.779 local terms energy: -332.429559 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -50.259 tors. eta vs tors. theta energy: -88.372 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -858.442350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.442350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.982306 (E_RNA) where: Base-Base interactions energy: -596.339 where: short stacking energy: -239.812 Base-Backbone interact. energy: 1.047 local terms energy: -274.690244 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: 11.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1306.705227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.705227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.653913 (E_RNA) where: Base-Base interactions energy: -883.344 where: short stacking energy: -400.787 Base-Backbone interact. energy: -0.791 local terms energy: -425.518499 where: bonds (distance) C4'-P energy: -75.217 bonds (distance) P-C4' energy: -76.358 flat angles C4'-P-C4' energy: -88.625 flat angles P-C4'-P energy: -65.414 tors. eta vs tors. theta energy: -119.905 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1255.967378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.967378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.038540 (E_RNA) where: Base-Base interactions energy: -843.860 where: short stacking energy: -372.656 Base-Backbone interact. energy: -2.582 local terms energy: -412.595904 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -76.898 flat angles C4'-P-C4' energy: -90.145 flat angles P-C4'-P energy: -66.317 tors. eta vs tors. theta energy: -116.062 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1225.021800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.021800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.366064 (E_RNA) where: Base-Base interactions energy: -840.078 where: short stacking energy: -375.323 Base-Backbone interact. energy: -0.447 local terms energy: -387.840982 where: bonds (distance) C4'-P energy: -66.410 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -82.310 flat angles P-C4'-P energy: -60.374 tors. eta vs tors. theta energy: -115.303 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1203.477981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.477981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.211044 (E_RNA) where: Base-Base interactions energy: -817.253 where: short stacking energy: -365.326 Base-Backbone interact. energy: -0.831 local terms energy: -387.127136 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -85.211 flat angles P-C4'-P energy: -57.663 tors. eta vs tors. theta energy: -111.768 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1174.599709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.599709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.237919 (E_RNA) where: Base-Base interactions energy: -796.508 where: short stacking energy: -341.416 Base-Backbone interact. energy: -2.267 local terms energy: -379.462997 where: bonds (distance) C4'-P energy: -59.903 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -80.194 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -110.720 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1145.975719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.975719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.815918 (E_RNA) where: Base-Base interactions energy: -776.737 where: short stacking energy: -342.206 Base-Backbone interact. energy: 0.993 local terms energy: -372.071526 where: bonds (distance) C4'-P energy: -66.712 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -72.399 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -109.410 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1144.257670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.257670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.226903 (E_RNA) where: Base-Base interactions energy: -790.356 where: short stacking energy: -349.713 Base-Backbone interact. energy: 0.106 local terms energy: -356.976674 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -102.209 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1107.293032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.293032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.117250 (E_RNA) where: Base-Base interactions energy: -760.566 where: short stacking energy: -339.747 Base-Backbone interact. energy: 0.498 local terms energy: -351.049128 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -69.681 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -98.605 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1070.253457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.253457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.749495 (E_RNA) where: Base-Base interactions energy: -754.457 where: short stacking energy: -324.067 Base-Backbone interact. energy: 2.612 local terms energy: -324.904720 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -74.732 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -91.659 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -892.460484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.460484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.523207 (E_RNA) where: Base-Base interactions energy: -628.698 where: short stacking energy: -253.380 Base-Backbone interact. energy: -0.867 local terms energy: -271.958334 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: 9.063 (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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1278.322593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.322593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.459196 (E_RNA) where: Base-Base interactions energy: -866.199 where: short stacking energy: -378.541 Base-Backbone interact. energy: -1.334 local terms energy: -413.925946 where: bonds (distance) C4'-P energy: -77.205 bonds (distance) P-C4' energy: -73.983 flat angles C4'-P-C4' energy: -83.182 flat angles P-C4'-P energy: -63.503 tors. eta vs tors. theta energy: -116.054 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1260.711574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.711574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.444241 (E_RNA) where: Base-Base interactions energy: -860.614 where: short stacking energy: -376.051 Base-Backbone interact. energy: -0.554 local terms energy: -404.275801 where: bonds (distance) C4'-P energy: -68.656 bonds (distance) P-C4' energy: -79.312 flat angles C4'-P-C4' energy: -84.458 flat angles P-C4'-P energy: -58.136 tors. eta vs tors. theta energy: -113.713 Dist. restrs. and SS energy: 4.733 (S_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: 484 Temperature: 1.000000 Total energy: -1239.168717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.168717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.301329 (E_RNA) where: Base-Base interactions energy: -867.674 where: short stacking energy: -377.478 Base-Backbone interact. energy: -1.259 local terms energy: -374.369158 where: bonds (distance) C4'-P energy: -61.895 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -83.838 flat angles P-C4'-P energy: -59.367 tors. eta vs tors. theta energy: -112.924 Dist. restrs. and SS energy: 4.133 (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: 484 Temperature: 1.050000 Total energy: -1197.361285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.361285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.184487 (E_RNA) where: Base-Base interactions energy: -819.860 where: short stacking energy: -369.631 Base-Backbone interact. energy: -0.619 local terms energy: -379.705475 where: bonds (distance) C4'-P energy: -67.451 bonds (distance) P-C4' energy: -73.653 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -112.728 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1188.162351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.162351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.297046 (E_RNA) where: Base-Base interactions energy: -831.068 where: short stacking energy: -371.249 Base-Backbone interact. energy: 0.472 local terms energy: -359.700748 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -111.043 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1125.250358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.250358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.458231 (E_RNA) where: Base-Base interactions energy: -778.829 where: short stacking energy: -340.130 Base-Backbone interact. energy: -1.215 local terms energy: -348.415001 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -106.751 Dist. restrs. and SS energy: 3.208 (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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1120.609365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.609365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.148859 (E_RNA) where: Base-Base interactions energy: -778.665 where: short stacking energy: -350.678 Base-Backbone interact. energy: -1.273 local terms energy: -344.209894 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -63.126 flat angles C4'-P-C4' energy: -77.513 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -109.275 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1100.123224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.123224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.267811 (E_RNA) where: Base-Base interactions energy: -756.896 where: short stacking energy: -325.854 Base-Backbone interact. energy: -0.023 local terms energy: -346.349055 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -73.869 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -103.657 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -992.660312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.660312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.637374 (E_RNA) where: Base-Base interactions energy: -687.210 where: short stacking energy: -290.420 Base-Backbone interact. energy: -0.566 local terms energy: -308.860789 where: bonds (distance) C4'-P energy: -60.529 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: 3.977 (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: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -923.341176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.341176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.434430 (E_RNA) where: Base-Base interactions energy: -643.700 where: short stacking energy: -255.954 Base-Backbone interact. energy: -0.778 local terms energy: -285.955808 where: bonds (distance) C4'-P energy: -63.071 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1267.541321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.541321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.023999 (E_RNA) where: Base-Base interactions energy: -853.319 where: short stacking energy: -380.914 Base-Backbone interact. energy: -1.583 local terms energy: -415.122343 where: bonds (distance) C4'-P energy: -73.468 bonds (distance) P-C4' energy: -76.755 flat angles C4'-P-C4' energy: -90.925 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -116.642 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1273.781782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.781782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.677890 (E_RNA) where: Base-Base interactions energy: -874.355 where: short stacking energy: -394.552 Base-Backbone interact. energy: -0.494 local terms energy: -401.829356 where: bonds (distance) C4'-P energy: -64.143 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -87.749 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -122.740 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1236.768845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.768845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.461291 (E_RNA) where: Base-Base interactions energy: -845.198 where: short stacking energy: -368.688 Base-Backbone interact. energy: -1.292 local terms energy: -392.971582 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -75.047 flat angles C4'-P-C4' energy: -84.349 flat angles P-C4'-P energy: -57.436 tors. eta vs tors. theta energy: -106.518 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1209.711181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.711181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.821416 (E_RNA) where: Base-Base interactions energy: -814.762 where: short stacking energy: -369.317 Base-Backbone interact. energy: -0.711 local terms energy: -397.348901 where: bonds (distance) C4'-P energy: -71.556 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -91.187 flat angles P-C4'-P energy: -61.372 tors. eta vs tors. theta energy: -108.353 Dist. restrs. and SS energy: 3.110 (S_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: -1153.782277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.782277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.660846 (E_RNA) where: Base-Base interactions energy: -801.426 where: short stacking energy: -338.846 Base-Backbone interact. energy: -0.291 local terms energy: -354.943407 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -78.245 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -105.914 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1136.469434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.469434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.084685 (E_RNA) where: Base-Base interactions energy: -783.442 where: short stacking energy: -342.159 Base-Backbone interact. energy: 0.640 local terms energy: -357.282448 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -73.512 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -55.488 tors. eta vs tors. theta energy: -103.572 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1117.801128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.801128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.119914 (E_RNA) where: Base-Base interactions energy: -773.647 where: short stacking energy: -341.968 Base-Backbone interact. energy: 0.063 local terms energy: -346.536137 where: bonds (distance) C4'-P energy: -61.799 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -77.733 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -99.977 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1087.906511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.906511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.521972 (E_RNA) where: Base-Base interactions energy: -756.224 where: short stacking energy: -328.153 Base-Backbone interact. energy: -0.735 local terms energy: -337.563540 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1064.375031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.375031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.503045 (E_RNA) where: Base-Base interactions energy: -753.035 where: short stacking energy: -311.798 Base-Backbone interact. energy: -1.536 local terms energy: -313.932604 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -99.049 Dist. restrs. and SS energy: 4.128 (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: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -891.171643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.171643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.889523 (E_RNA) where: Base-Base interactions energy: -637.815 where: short stacking energy: -252.126 Base-Backbone interact. energy: -2.383 local terms energy: -266.691493 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -69.038 Dist. restrs. and SS energy: 15.718 (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: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1284.366373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.366373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.878074 (E_RNA) where: Base-Base interactions energy: -877.781 where: short stacking energy: -393.171 Base-Backbone interact. energy: -0.620 local terms energy: -409.476436 where: bonds (distance) C4'-P energy: -74.665 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -87.600 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -119.008 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1246.726676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.726676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.641688 (E_RNA) where: Base-Base interactions energy: -852.894 where: short stacking energy: -378.339 Base-Backbone interact. energy: -0.750 local terms energy: -396.997644 where: bonds (distance) C4'-P energy: -64.887 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -55.234 tors. eta vs tors. theta energy: -113.520 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1229.085097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.085097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.879461 (E_RNA) where: Base-Base interactions energy: -845.848 where: short stacking energy: -391.380 Base-Backbone interact. energy: -0.170 local terms energy: -384.861246 where: bonds (distance) C4'-P energy: -68.138 bonds (distance) P-C4' energy: -73.745 flat angles C4'-P-C4' energy: -80.494 flat angles P-C4'-P energy: -50.666 tors. eta vs tors. theta energy: -111.817 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1202.327591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.327591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.806778 (E_RNA) where: Base-Base interactions energy: -805.133 where: short stacking energy: -349.646 Base-Backbone interact. energy: -1.733 local terms energy: -398.940322 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -81.125 flat angles C4'-P-C4' energy: -77.254 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -111.760 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1189.079327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.079327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.080596 (E_RNA) where: Base-Base interactions energy: -824.395 where: short stacking energy: -354.273 Base-Backbone interact. energy: -0.829 local terms energy: -366.857136 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -62.852 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -51.673 tors. eta vs tors. theta energy: -106.721 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1138.402943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.402943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.878776 (E_RNA) where: Base-Base interactions energy: -770.059 where: short stacking energy: -327.192 Base-Backbone interact. energy: -0.438 local terms energy: -371.382438 where: bonds (distance) C4'-P energy: -72.222 bonds (distance) P-C4' energy: -77.756 flat angles C4'-P-C4' energy: -79.965 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -96.443 Dist. restrs. and SS energy: 3.476 (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: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1162.920516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.920516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.175107 (E_RNA) where: Base-Base interactions energy: -815.688 where: short stacking energy: -361.233 Base-Backbone interact. energy: 0.663 local terms energy: -350.150348 where: bonds (distance) C4'-P energy: -57.057 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -72.338 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -102.887 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1019.281115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.281115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.470712 (E_RNA) where: Base-Base interactions energy: -693.607 where: short stacking energy: -290.252 Base-Backbone interact. energy: -0.509 local terms energy: -329.355050 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -75.499 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -94.360 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1067.516853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.516853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.517786 (E_RNA) where: Base-Base interactions energy: -735.792 where: short stacking energy: -301.616 Base-Backbone interact. energy: -1.516 local terms energy: -333.209263 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -75.012 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -96.712 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -910.427093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.427093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.072818 (E_RNA) where: Base-Base interactions energy: -632.638 where: short stacking energy: -260.674 Base-Backbone interact. energy: -0.544 local terms energy: -284.890855 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1270.681626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.681626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.782117 (E_RNA) where: Base-Base interactions energy: -876.321 where: short stacking energy: -373.847 Base-Backbone interact. energy: 3.918 local terms energy: -401.379430 where: bonds (distance) C4'-P energy: -72.448 bonds (distance) P-C4' energy: -73.768 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -60.998 tors. eta vs tors. theta energy: -110.180 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1261.665685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.665685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.163326 (E_RNA) where: Base-Base interactions energy: -854.334 where: short stacking energy: -370.800 Base-Backbone interact. energy: -0.447 local terms energy: -408.381983 where: bonds (distance) C4'-P energy: -76.580 bonds (distance) P-C4' energy: -71.125 flat angles C4'-P-C4' energy: -88.104 flat angles P-C4'-P energy: -58.293 tors. eta vs tors. theta energy: -114.280 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1222.331095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.331095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.460620 (E_RNA) where: Base-Base interactions energy: -834.169 where: short stacking energy: -374.881 Base-Backbone interact. energy: -0.475 local terms energy: -390.816173 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -69.727 flat angles C4'-P-C4' energy: -83.631 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -114.146 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1216.921781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.921781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.557930 (E_RNA) where: Base-Base interactions energy: -821.215 where: short stacking energy: -363.206 Base-Backbone interact. energy: -0.698 local terms energy: -397.644711 where: bonds (distance) C4'-P energy: -74.359 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -82.958 flat angles P-C4'-P energy: -62.889 tors. eta vs tors. theta energy: -111.680 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1172.119383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.119383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.418470 (E_RNA) where: Base-Base interactions energy: -804.671 where: short stacking energy: -353.555 Base-Backbone interact. energy: 0.035 local terms energy: -369.782047 where: bonds (distance) C4'-P energy: -71.248 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -78.737 flat angles P-C4'-P energy: -54.378 tors. eta vs tors. theta energy: -104.434 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1145.626877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.626877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.996522 (E_RNA) where: Base-Base interactions energy: -782.634 where: short stacking energy: -347.915 Base-Backbone interact. energy: -0.211 local terms energy: -365.151500 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -81.312 flat angles P-C4'-P energy: -63.565 tors. eta vs tors. theta energy: -98.976 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1098.926359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.926359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.090251 (E_RNA) where: Base-Base interactions energy: -750.745 where: short stacking energy: -322.181 Base-Backbone interact. energy: -0.958 local terms energy: -349.387677 where: bonds (distance) C4'-P energy: -72.523 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -73.575 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -97.644 Dist. restrs. and SS energy: 2.164 (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: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1108.596829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.596829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.024151 (E_RNA) where: Base-Base interactions energy: -773.792 where: short stacking energy: -331.111 Base-Backbone interact. energy: -0.234 local terms energy: -338.997883 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -99.056 Dist. restrs. and SS energy: 4.427 (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: 487 Temperature: 1.300000 Total energy: -1029.756095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.756095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.197826 (E_RNA) where: Base-Base interactions energy: -703.602 where: short stacking energy: -303.150 Base-Backbone interact. energy: -1.901 local terms energy: -331.694252 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -69.759 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 7.442 (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: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -914.301341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.301341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.873426 (E_RNA) where: Base-Base interactions energy: -635.486 where: short stacking energy: -268.849 Base-Backbone interact. energy: -2.189 local terms energy: -285.198807 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -70.772 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -81.837 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1272.074976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.074976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.878740 (E_RNA) where: Base-Base interactions energy: -851.931 where: short stacking energy: -379.995 Base-Backbone interact. energy: 1.992 local terms energy: -423.940181 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -76.479 flat angles C4'-P-C4' energy: -92.938 flat angles P-C4'-P energy: -66.783 tors. eta vs tors. theta energy: -118.039 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1248.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.023735 (E_RNA) where: Base-Base interactions energy: -848.509 where: short stacking energy: -368.861 Base-Backbone interact. energy: -1.006 local terms energy: -400.508962 where: bonds (distance) C4'-P energy: -70.740 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -80.547 flat angles P-C4'-P energy: -61.617 tors. eta vs tors. theta energy: -112.417 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1238.240908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.240908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.304311 (E_RNA) where: Base-Base interactions energy: -851.649 where: short stacking energy: -371.619 Base-Backbone interact. energy: 0.079 local terms energy: -388.734435 where: bonds (distance) C4'-P energy: -73.539 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -80.429 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -111.457 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1220.468714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.468714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.342996 (E_RNA) where: Base-Base interactions energy: -818.825 where: short stacking energy: -362.344 Base-Backbone interact. energy: 0.524 local terms energy: -405.041433 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -78.274 flat angles C4'-P-C4' energy: -87.881 flat angles P-C4'-P energy: -62.124 tors. eta vs tors. theta energy: -111.680 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1152.499013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.499013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.478423 (E_RNA) where: Base-Base interactions energy: -790.552 where: short stacking energy: -334.293 Base-Backbone interact. energy: 0.304 local terms energy: -365.230940 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -69.940 flat angles C4'-P-C4' energy: -77.045 flat angles P-C4'-P energy: -52.925 tors. eta vs tors. theta energy: -100.340 Dist. restrs. and SS energy: 2.979 (S_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: 488 Temperature: 1.150000 Total energy: -1153.390036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.390036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.588833 (E_RNA) where: Base-Base interactions energy: -813.980 where: short stacking energy: -374.602 Base-Backbone interact. energy: -0.256 local terms energy: -342.352845 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -77.884 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -110.044 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1130.032011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.032011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.727656 (E_RNA) where: Base-Base interactions energy: -778.468 where: short stacking energy: -339.370 Base-Backbone interact. energy: -1.084 local terms energy: -353.175342 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -81.397 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -109.009 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1050.959660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.959660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.083311 (E_RNA) where: Base-Base interactions energy: -727.351 where: short stacking energy: -334.435 Base-Backbone interact. energy: -0.828 local terms energy: -330.904217 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -96.352 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1024.164496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.164496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.755831 (E_RNA) where: Base-Base interactions energy: -720.405 where: short stacking energy: -303.325 Base-Backbone interact. energy: 4.506 local terms energy: -316.857574 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -89.452 Dist. restrs. and SS energy: 8.591 (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: 488 Temperature: 1.350000 Total energy: -935.038705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.038705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.954699 (E_RNA) where: Base-Base interactions energy: -669.828 where: short stacking energy: -255.460 Base-Backbone interact. energy: -2.155 local terms energy: -267.972290 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -62.737 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 4.916 (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: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1289.395194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.395194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.006195 (E_RNA) where: Base-Base interactions energy: -866.649 where: short stacking energy: -384.474 Base-Backbone interact. energy: -1.312 local terms energy: -424.045013 where: bonds (distance) C4'-P energy: -81.371 bonds (distance) P-C4' energy: -78.717 flat angles C4'-P-C4' energy: -84.358 flat angles P-C4'-P energy: -63.249 tors. eta vs tors. theta energy: -116.350 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1254.375613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.375613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.247650 (E_RNA) where: Base-Base interactions energy: -845.087 where: short stacking energy: -384.809 Base-Backbone interact. energy: -0.042 local terms energy: -412.118527 where: bonds (distance) C4'-P energy: -78.160 bonds (distance) P-C4' energy: -72.442 flat angles C4'-P-C4' energy: -86.329 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -116.909 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1237.742016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.742016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.157107 (E_RNA) where: Base-Base interactions energy: -843.024 where: short stacking energy: -368.313 Base-Backbone interact. energy: -1.346 local terms energy: -396.787496 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -89.086 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -111.977 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1203.572026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.572026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.123480 (E_RNA) where: Base-Base interactions energy: -838.511 where: short stacking energy: -379.657 Base-Backbone interact. energy: -0.209 local terms energy: -367.404057 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -68.779 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -56.000 tors. eta vs tors. theta energy: -107.397 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1137.947206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.947206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.344237 (E_RNA) where: Base-Base interactions energy: -803.689 where: short stacking energy: -340.169 Base-Backbone interact. energy: -0.407 local terms energy: -336.248340 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -99.910 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1165.871496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.871496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.480691 (E_RNA) where: Base-Base interactions energy: -810.771 where: short stacking energy: -347.892 Base-Backbone interact. energy: -0.622 local terms energy: -357.087631 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -75.068 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -104.226 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1143.447947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.447947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.640869 (E_RNA) where: Base-Base interactions energy: -785.266 where: short stacking energy: -344.317 Base-Backbone interact. energy: -1.762 local terms energy: -360.612578 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -83.925 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -103.509 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1080.475904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.475904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.113029 (E_RNA) where: Base-Base interactions energy: -741.639 where: short stacking energy: -321.977 Base-Backbone interact. energy: -2.373 local terms energy: -338.101039 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -96.321 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1053.331522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.331522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.564198 (E_RNA) where: Base-Base interactions energy: -718.786 where: short stacking energy: -296.473 Base-Backbone interact. energy: -1.812 local terms energy: -339.966722 where: bonds (distance) C4'-P energy: -74.986 bonds (distance) P-C4' energy: -68.207 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -83.691 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -917.378128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.378128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.499791 (E_RNA) where: Base-Base interactions energy: -651.360 where: short stacking energy: -275.065 Base-Backbone interact. energy: -0.859 local terms energy: -273.280575 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -63.438 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1291.706707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.706707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.391503 (E_RNA) where: Base-Base interactions energy: -871.011 where: short stacking energy: -392.154 Base-Backbone interact. energy: -0.615 local terms energy: -423.765518 where: bonds (distance) C4'-P energy: -82.947 bonds (distance) P-C4' energy: -72.821 flat angles C4'-P-C4' energy: -88.245 flat angles P-C4'-P energy: -58.784 tors. eta vs tors. theta energy: -120.969 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1249.569090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.569090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.407664 (E_RNA) where: Base-Base interactions energy: -846.582 where: short stacking energy: -378.669 Base-Backbone interact. energy: -0.875 local terms energy: -404.951095 where: bonds (distance) C4'-P energy: -65.508 bonds (distance) P-C4' energy: -76.544 flat angles C4'-P-C4' energy: -87.271 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -118.164 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1235.662146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.662146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.285929 (E_RNA) where: Base-Base interactions energy: -833.525 where: short stacking energy: -369.086 Base-Backbone interact. energy: 0.190 local terms energy: -404.951013 where: bonds (distance) C4'-P energy: -77.401 bonds (distance) P-C4' energy: -73.635 flat angles C4'-P-C4' energy: -77.873 flat angles P-C4'-P energy: -58.990 tors. eta vs tors. theta energy: -117.053 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1228.131575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.131575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.062789 (E_RNA) where: Base-Base interactions energy: -846.988 where: short stacking energy: -378.388 Base-Backbone interact. energy: -0.489 local terms energy: -383.586143 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -82.104 flat angles P-C4'-P energy: -59.111 tors. eta vs tors. theta energy: -108.773 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1202.991613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.991613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.250563 (E_RNA) where: Base-Base interactions energy: -814.341 where: short stacking energy: -358.328 Base-Backbone interact. energy: 0.969 local terms energy: -392.878603 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -71.856 flat angles C4'-P-C4' energy: -86.509 flat angles P-C4'-P energy: -61.099 tors. eta vs tors. theta energy: -107.024 Dist. restrs. and SS energy: 3.259 (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: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1140.113803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.113803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.616907 (E_RNA) where: Base-Base interactions energy: -795.967 where: short stacking energy: -333.309 Base-Backbone interact. energy: -0.156 local terms energy: -346.493552 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -98.595 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1075.738004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.738004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.121523 (E_RNA) where: Base-Base interactions energy: -736.141 where: short stacking energy: -307.719 Base-Backbone interact. energy: -0.867 local terms energy: -341.113243 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -77.466 flat angles P-C4'-P energy: -51.427 tors. eta vs tors. theta energy: -99.020 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1100.953652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.953652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.819771 (E_RNA) where: Base-Base interactions energy: -741.920 where: short stacking energy: -307.944 Base-Backbone interact. energy: -0.288 local terms energy: -360.612231 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -95.437 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1037.222096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.222096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.388587 (E_RNA) where: Base-Base interactions energy: -707.668 where: short stacking energy: -311.423 Base-Backbone interact. energy: -0.910 local terms energy: -333.810005 where: bonds (distance) C4'-P energy: -66.171 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -90.127 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -905.879485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.879485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.104215 (E_RNA) where: Base-Base interactions energy: -608.683 where: short stacking energy: -255.136 Base-Backbone interact. energy: 1.445 local terms energy: -308.866779 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -57.347 flat angles C4'-P-C4' energy: -64.644 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: 10.225 (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: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1282.402929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.402929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.510256 (E_RNA) where: Base-Base interactions energy: -881.515 where: short stacking energy: -399.457 Base-Backbone interact. energy: -1.295 local terms energy: -402.699596 where: bonds (distance) C4'-P energy: -69.738 bonds (distance) P-C4' energy: -74.984 flat angles C4'-P-C4' energy: -78.909 flat angles P-C4'-P energy: -57.183 tors. eta vs tors. theta energy: -121.886 Dist. restrs. and SS energy: 3.107 (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: 491 Temperature: 0.950000 Total energy: -1259.625720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.625720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.343883 (E_RNA) where: Base-Base interactions energy: -855.269 where: short stacking energy: -386.187 Base-Backbone interact. energy: 0.871 local terms energy: -408.946394 where: bonds (distance) C4'-P energy: -73.106 bonds (distance) P-C4' energy: -78.383 flat angles C4'-P-C4' energy: -85.471 flat angles P-C4'-P energy: -55.971 tors. eta vs tors. theta energy: -116.016 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1250.808606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.808606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.991821 (E_RNA) where: Base-Base interactions energy: -848.902 where: short stacking energy: -383.329 Base-Backbone interact. energy: 0.311 local terms energy: -404.399976 where: bonds (distance) C4'-P energy: -78.533 bonds (distance) P-C4' energy: -75.767 flat angles C4'-P-C4' energy: -78.991 flat angles P-C4'-P energy: -56.173 tors. eta vs tors. theta energy: -114.937 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1215.809246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.809246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.116746 (E_RNA) where: Base-Base interactions energy: -831.082 where: short stacking energy: -364.152 Base-Backbone interact. energy: -0.829 local terms energy: -386.205285 where: bonds (distance) C4'-P energy: -64.056 bonds (distance) P-C4' energy: -76.232 flat angles C4'-P-C4' energy: -75.698 flat angles P-C4'-P energy: -49.239 tors. eta vs tors. theta energy: -120.981 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1174.302468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.302468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.177374 (E_RNA) where: Base-Base interactions energy: -800.008 where: short stacking energy: -340.382 Base-Backbone interact. energy: -1.228 local terms energy: -375.941086 where: bonds (distance) C4'-P energy: -68.531 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -80.507 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -106.240 Dist. restrs. and SS energy: 2.875 (S_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: -1124.200662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.200662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.166298 (E_RNA) where: Base-Base interactions energy: -771.295 where: short stacking energy: -329.205 Base-Backbone interact. energy: -1.433 local terms energy: -354.438427 where: bonds (distance) C4'-P energy: -67.114 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -70.641 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -97.815 Dist. restrs. and SS energy: 2.966 (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: 491 Temperature: 1.200000 Total energy: -1113.420998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.420998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.485911 (E_RNA) where: Base-Base interactions energy: -772.660 where: short stacking energy: -342.278 Base-Backbone interact. energy: -1.740 local terms energy: -343.086240 where: bonds (distance) C4'-P energy: -67.891 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -70.095 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -112.025 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1089.863288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.863288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.711802 (E_RNA) where: Base-Base interactions energy: -772.848 where: short stacking energy: -350.456 Base-Backbone interact. energy: -0.182 local terms energy: -319.681183 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -102.653 Dist. restrs. and SS energy: 2.849 (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: 491 Temperature: 1.300000 Total energy: -1027.189160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.189160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.074079 (E_RNA) where: Base-Base interactions energy: -713.356 where: short stacking energy: -298.766 Base-Backbone interact. energy: -0.854 local terms energy: -318.864256 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -86.620 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -856.580459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.580459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.793608 (E_RNA) where: Base-Base interactions energy: -588.682 where: short stacking energy: -244.180 Base-Backbone interact. energy: -2.008 local terms energy: -283.103247 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -60.537 flat angles C4'-P-C4' energy: -68.275 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 17.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1301.757986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.757986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.919881 (E_RNA) where: Base-Base interactions energy: -892.167 where: short stacking energy: -399.873 Base-Backbone interact. energy: -1.110 local terms energy: -409.642835 where: bonds (distance) C4'-P energy: -73.816 bonds (distance) P-C4' energy: -77.269 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -63.005 tors. eta vs tors. theta energy: -113.427 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1280.264216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.264216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.239147 (E_RNA) where: Base-Base interactions energy: -871.185 where: short stacking energy: -383.168 Base-Backbone interact. energy: -0.875 local terms energy: -410.179086 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -79.496 flat angles C4'-P-C4' energy: -89.957 flat angles P-C4'-P energy: -60.786 tors. eta vs tors. theta energy: -119.314 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1246.240570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.240570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.809078 (E_RNA) where: Base-Base interactions energy: -854.865 where: short stacking energy: -382.610 Base-Backbone interact. energy: -0.369 local terms energy: -393.575065 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -72.115 flat angles C4'-P-C4' energy: -85.452 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -119.596 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1198.955958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.955958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.394387 (E_RNA) where: Base-Base interactions energy: -814.442 where: short stacking energy: -372.892 Base-Backbone interact. energy: 0.065 local terms energy: -388.017900 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -72.225 flat angles C4'-P-C4' energy: -84.334 flat angles P-C4'-P energy: -56.891 tors. eta vs tors. theta energy: -119.744 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1181.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.974016 (E_RNA) where: Base-Base interactions energy: -781.258 where: short stacking energy: -356.504 Base-Backbone interact. energy: -1.279 local terms energy: -402.436716 where: bonds (distance) C4'-P energy: -75.090 bonds (distance) P-C4' energy: -72.768 flat angles C4'-P-C4' energy: -83.208 flat angles P-C4'-P energy: -59.334 tors. eta vs tors. theta energy: -112.036 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1115.871094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.871094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.597325 (E_RNA) where: Base-Base interactions energy: -753.184 where: short stacking energy: -329.105 Base-Backbone interact. energy: -0.334 local terms energy: -365.079660 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -67.769 flat angles C4'-P-C4' energy: -79.193 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -102.311 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1113.041161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.041161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.639907 (E_RNA) where: Base-Base interactions energy: -739.282 where: short stacking energy: -318.028 Base-Backbone interact. energy: -1.791 local terms energy: -375.566803 where: bonds (distance) C4'-P energy: -74.616 bonds (distance) P-C4' energy: -71.719 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -103.970 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1084.475200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.475200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.715998 (E_RNA) where: Base-Base interactions energy: -758.419 where: short stacking energy: -313.384 Base-Backbone interact. energy: -1.888 local terms energy: -327.409129 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -71.728 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -94.009 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1053.748090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.748090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.732662 (E_RNA) where: Base-Base interactions energy: -726.027 where: short stacking energy: -321.748 Base-Backbone interact. energy: -0.412 local terms energy: -332.293720 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -75.075 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -93.107 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -874.043926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.043926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.301342 (E_RNA) where: Base-Base interactions energy: -603.935 where: short stacking energy: -254.171 Base-Backbone interact. energy: -1.963 local terms energy: -277.402620 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -78.732 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1283.263759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.263759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.836975 (E_RNA) where: Base-Base interactions energy: -869.455 where: short stacking energy: -376.065 Base-Backbone interact. energy: -0.030 local terms energy: -415.352218 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -80.195 flat angles C4'-P-C4' energy: -85.938 flat angles P-C4'-P energy: -54.512 tors. eta vs tors. theta energy: -117.808 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1266.927419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.927419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.276072 (E_RNA) where: Base-Base interactions energy: -854.853 where: short stacking energy: -390.188 Base-Backbone interact. energy: -1.323 local terms energy: -413.100308 where: bonds (distance) C4'-P energy: -78.635 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -93.745 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -116.764 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1243.877417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.877417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.497887 (E_RNA) where: Base-Base interactions energy: -850.172 where: short stacking energy: -367.730 Base-Backbone interact. energy: -1.390 local terms energy: -394.935697 where: bonds (distance) C4'-P energy: -67.150 bonds (distance) P-C4' energy: -72.381 flat angles C4'-P-C4' energy: -86.978 flat angles P-C4'-P energy: -60.445 tors. eta vs tors. theta energy: -107.980 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1210.602615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.602615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.054027 (E_RNA) where: Base-Base interactions energy: -832.508 where: short stacking energy: -377.669 Base-Backbone interact. energy: -1.977 local terms energy: -377.569643 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -60.080 tors. eta vs tors. theta energy: -108.500 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1171.448554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.448554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.986542 (E_RNA) where: Base-Base interactions energy: -783.485 where: short stacking energy: -346.644 Base-Backbone interact. energy: 1.776 local terms energy: -393.278075 where: bonds (distance) C4'-P energy: -79.351 bonds (distance) P-C4' energy: -70.751 flat angles C4'-P-C4' energy: -84.469 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -112.304 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1136.075614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.075614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.896857 (E_RNA) where: Base-Base interactions energy: -794.495 where: short stacking energy: -368.651 Base-Backbone interact. energy: -0.632 local terms energy: -343.769674 where: bonds (distance) C4'-P energy: -66.876 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -70.164 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -100.635 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1107.633759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.633759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.467092 (E_RNA) where: Base-Base interactions energy: -775.708 where: short stacking energy: -343.354 Base-Backbone interact. energy: -0.521 local terms energy: -334.238121 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -98.276 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1090.464710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.464710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.905945 (E_RNA) where: Base-Base interactions energy: -756.275 where: short stacking energy: -329.234 Base-Backbone interact. energy: -2.458 local terms energy: -333.173223 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -62.711 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -94.150 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1042.829123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.829123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.236572 (E_RNA) where: Base-Base interactions energy: -718.589 where: short stacking energy: -326.269 Base-Backbone interact. energy: -0.420 local terms energy: -330.226841 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -67.082 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -100.620 Dist. restrs. and SS energy: 6.407 (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: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -918.643269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.643269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.073268 (E_RNA) where: Base-Base interactions energy: -626.114 where: short stacking energy: -265.405 Base-Backbone interact. energy: -3.021 local terms energy: -299.939170 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -76.782 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1292.648260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.648260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.028993 (E_RNA) where: Base-Base interactions energy: -873.582 where: short stacking energy: -383.191 Base-Backbone interact. energy: -0.864 local terms energy: -420.583440 where: bonds (distance) C4'-P energy: -77.192 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -87.739 flat angles P-C4'-P energy: -63.958 tors. eta vs tors. theta energy: -115.618 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1257.098499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.098499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.862908 (E_RNA) where: Base-Base interactions energy: -869.854 where: short stacking energy: -387.936 Base-Backbone interact. energy: -0.578 local terms energy: -389.430623 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -68.883 flat angles C4'-P-C4' energy: -87.391 flat angles P-C4'-P energy: -49.082 tors. eta vs tors. theta energy: -118.087 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1239.236035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.236035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.950613 (E_RNA) where: Base-Base interactions energy: -867.417 where: short stacking energy: -379.343 Base-Backbone interact. energy: -1.129 local terms energy: -373.405064 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -75.895 flat angles P-C4'-P energy: -58.113 tors. eta vs tors. theta energy: -109.151 Dist. restrs. and SS energy: 2.715 (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: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1209.820258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.820258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.225181 (E_RNA) where: Base-Base interactions energy: -838.363 where: short stacking energy: -359.323 Base-Backbone interact. energy: 1.952 local terms energy: -375.814556 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -67.924 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -107.968 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1159.898419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.898419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.124934 (E_RNA) where: Base-Base interactions energy: -797.184 where: short stacking energy: -360.895 Base-Backbone interact. energy: 1.932 local terms energy: -366.872797 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -63.872 tors. eta vs tors. theta energy: -103.894 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1140.004775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.004775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.820561 (E_RNA) where: Base-Base interactions energy: -770.490 where: short stacking energy: -344.811 Base-Backbone interact. energy: -0.938 local terms energy: -371.392756 where: bonds (distance) C4'-P energy: -68.161 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -82.192 flat angles P-C4'-P energy: -58.422 tors. eta vs tors. theta energy: -110.628 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1127.549184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.549184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.070549 (E_RNA) where: Base-Base interactions energy: -777.777 where: short stacking energy: -326.831 Base-Backbone interact. energy: -1.644 local terms energy: -350.649903 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -80.839 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -104.600 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1087.132240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.132240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.227368 (E_RNA) where: Base-Base interactions energy: -741.005 where: short stacking energy: -328.073 Base-Backbone interact. energy: -0.553 local terms energy: -348.668836 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -74.830 flat angles C4'-P-C4' energy: -82.637 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -90.131 Dist. restrs. and SS energy: 3.095 (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: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1043.325801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.325801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.151007 (E_RNA) where: Base-Base interactions energy: -713.728 where: short stacking energy: -292.947 Base-Backbone interact. energy: -0.213 local terms energy: -331.209448 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -43.828 tors. eta vs tors. theta energy: -89.687 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -840.420646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.420646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.217992 (E_RNA) where: Base-Base interactions energy: -576.155 where: short stacking energy: -230.545 Base-Backbone interact. energy: 0.783 local terms energy: -277.845565 where: bonds (distance) C4'-P energy: -67.295 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -57.664 Dist. restrs. and SS energy: 12.797 (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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1279.815175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.815175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.643676 (E_RNA) where: Base-Base interactions energy: -875.412 where: short stacking energy: -398.824 Base-Backbone interact. energy: -0.586 local terms energy: -406.645843 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -76.789 flat angles C4'-P-C4' energy: -88.874 flat angles P-C4'-P energy: -61.691 tors. eta vs tors. theta energy: -108.609 Dist. restrs. and SS energy: 2.829 (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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1256.710711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.710711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.570828 (E_RNA) where: Base-Base interactions energy: -867.278 where: short stacking energy: -393.538 Base-Backbone interact. energy: -0.936 local terms energy: -390.356586 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -67.269 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -55.276 tors. eta vs tors. theta energy: -118.337 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1249.946696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.946696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.966412 (E_RNA) where: Base-Base interactions energy: -845.583 where: short stacking energy: -380.015 Base-Backbone interact. energy: -1.164 local terms energy: -405.219799 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -74.797 flat angles C4'-P-C4' energy: -79.264 flat angles P-C4'-P energy: -59.046 tors. eta vs tors. theta energy: -118.609 Dist. restrs. and SS energy: 2.020 (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: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1215.794090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.794090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.551013 (E_RNA) where: Base-Base interactions energy: -814.255 where: short stacking energy: -360.345 Base-Backbone interact. energy: -0.489 local terms energy: -402.807174 where: bonds (distance) C4'-P energy: -64.271 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -89.725 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -116.729 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1161.352166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.352166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.068563 (E_RNA) where: Base-Base interactions energy: -798.405 where: short stacking energy: -348.554 Base-Backbone interact. energy: 1.057 local terms energy: -365.721011 where: bonds (distance) C4'-P energy: -65.748 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -76.209 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -109.688 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1168.223655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.223655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.422526 (E_RNA) where: Base-Base interactions energy: -809.746 where: short stacking energy: -364.349 Base-Backbone interact. energy: -0.648 local terms energy: -360.027995 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -69.012 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -112.185 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1117.367628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.367628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.202732 (E_RNA) where: Base-Base interactions energy: -774.141 where: short stacking energy: -323.780 Base-Backbone interact. energy: 1.292 local terms energy: -346.353743 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -74.541 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -105.918 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1072.542684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.542684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.194467 (E_RNA) where: Base-Base interactions energy: -740.103 where: short stacking energy: -315.310 Base-Backbone interact. energy: -0.106 local terms energy: -336.985418 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -89.829 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1039.335284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.335284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.821089 (E_RNA) where: Base-Base interactions energy: -719.880 where: short stacking energy: -322.159 Base-Backbone interact. energy: -1.139 local terms energy: -320.802027 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -71.045 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -93.232 Dist. restrs. and SS energy: 2.486 (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: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -906.099316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.099316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.352560 (E_RNA) where: Base-Base interactions energy: -635.086 where: short stacking energy: -255.252 Base-Backbone interact. energy: -2.125 local terms energy: -285.141459 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -73.709 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -74.280 Dist. restrs. and SS energy: 16.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1291.604929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.604929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.266001 (E_RNA) where: Base-Base interactions energy: -868.815 where: short stacking energy: -384.229 Base-Backbone interact. energy: 0.107 local terms energy: -425.558277 where: bonds (distance) C4'-P energy: -77.832 bonds (distance) P-C4' energy: -80.021 flat angles C4'-P-C4' energy: -91.329 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -120.008 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1248.403920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.403920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.639951 (E_RNA) where: Base-Base interactions energy: -848.610 where: short stacking energy: -378.789 Base-Backbone interact. energy: -1.879 local terms energy: -401.150820 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -77.067 flat angles C4'-P-C4' energy: -84.075 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -112.066 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1228.238901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.238901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.109984 (E_RNA) where: Base-Base interactions energy: -837.092 where: short stacking energy: -375.783 Base-Backbone interact. energy: -0.369 local terms energy: -393.648670 where: bonds (distance) C4'-P energy: -71.834 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -84.443 flat angles P-C4'-P energy: -65.093 tors. eta vs tors. theta energy: -107.731 Dist. restrs. and SS energy: 2.871 (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: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1216.958495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.958495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.348741 (E_RNA) where: Base-Base interactions energy: -823.935 where: short stacking energy: -348.501 Base-Backbone interact. energy: -1.709 local terms energy: -393.704451 where: bonds (distance) C4'-P energy: -64.461 bonds (distance) P-C4' energy: -72.043 flat angles C4'-P-C4' energy: -79.170 flat angles P-C4'-P energy: -62.463 tors. eta vs tors. theta energy: -115.566 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1188.782857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.782857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.852853 (E_RNA) where: Base-Base interactions energy: -821.352 where: short stacking energy: -365.244 Base-Backbone interact. energy: -1.576 local terms energy: -368.924398 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -67.913 flat angles C4'-P-C4' energy: -78.043 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -112.095 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1175.254144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.254144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.649152 (E_RNA) where: Base-Base interactions energy: -806.525 where: short stacking energy: -357.542 Base-Backbone interact. energy: 0.930 local terms energy: -372.054648 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -71.864 flat angles P-C4'-P energy: -61.587 tors. eta vs tors. theta energy: -107.511 Dist. restrs. and SS energy: 2.395 (S_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: 496 Temperature: 1.200000 Total energy: -1108.344324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.344324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.125631 (E_RNA) where: Base-Base interactions energy: -740.896 where: short stacking energy: -314.470 Base-Backbone interact. energy: -2.701 local terms energy: -369.528633 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -71.500 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -105.615 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1104.212391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.212391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.027281 (E_RNA) where: Base-Base interactions energy: -767.527 where: short stacking energy: -338.441 Base-Backbone interact. energy: 1.229 local terms energy: -339.729482 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -106.901 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1014.891295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.891295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.962800 (E_RNA) where: Base-Base interactions energy: -694.258 where: short stacking energy: -279.216 Base-Backbone interact. energy: -1.070 local terms energy: -327.634710 where: bonds (distance) C4'-P energy: -67.925 bonds (distance) P-C4' energy: -68.198 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -79.008 Dist. restrs. and SS energy: 8.072 (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: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -893.254478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.254478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.407410 (E_RNA) where: Base-Base interactions energy: -632.259 where: short stacking energy: -255.755 Base-Backbone interact. energy: 2.897 local terms energy: -284.044822 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: 20.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1297.477840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.477840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.104148 (E_RNA) where: Base-Base interactions energy: -882.743 where: short stacking energy: -406.277 Base-Backbone interact. energy: -0.642 local terms energy: -415.718882 where: bonds (distance) C4'-P energy: -78.597 bonds (distance) P-C4' energy: -74.302 flat angles C4'-P-C4' energy: -87.748 flat angles P-C4'-P energy: -59.524 tors. eta vs tors. theta energy: -115.548 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1259.898285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.898285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.603862 (E_RNA) where: Base-Base interactions energy: -865.734 where: short stacking energy: -385.250 Base-Backbone interact. energy: -0.907 local terms energy: -394.962493 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -73.515 flat angles C4'-P-C4' energy: -81.038 flat angles P-C4'-P energy: -65.049 tors. eta vs tors. theta energy: -114.455 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1231.737088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.737088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.186073 (E_RNA) where: Base-Base interactions energy: -841.662 where: short stacking energy: -381.383 Base-Backbone interact. energy: -0.217 local terms energy: -392.307588 where: bonds (distance) C4'-P energy: -73.287 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -87.887 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -109.400 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1186.185238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.185238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.184425 (E_RNA) where: Base-Base interactions energy: -822.811 where: short stacking energy: -366.906 Base-Backbone interact. energy: 0.092 local terms energy: -365.465431 where: bonds (distance) C4'-P energy: -68.145 bonds (distance) P-C4' energy: -64.267 flat angles C4'-P-C4' energy: -82.394 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -108.962 Dist. restrs. and SS energy: 1.999 (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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1170.886523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.886523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.552531 (E_RNA) where: Base-Base interactions energy: -797.988 where: short stacking energy: -350.509 Base-Backbone interact. energy: -0.145 local terms energy: -375.419481 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -64.152 flat angles C4'-P-C4' energy: -82.421 flat angles P-C4'-P energy: -61.644 tors. eta vs tors. theta energy: -101.156 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1173.575835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.575835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.393373 (E_RNA) where: Base-Base interactions energy: -807.319 where: short stacking energy: -338.598 Base-Backbone interact. energy: 0.279 local terms energy: -369.352840 where: bonds (distance) C4'-P energy: -61.756 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -81.450 flat angles P-C4'-P energy: -53.126 tors. eta vs tors. theta energy: -111.699 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1113.456340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.456340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.829026 (E_RNA) where: Base-Base interactions energy: -741.877 where: short stacking energy: -322.610 Base-Backbone interact. energy: 0.962 local terms energy: -374.913730 where: bonds (distance) C4'-P energy: -72.357 bonds (distance) P-C4' energy: -73.969 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -102.333 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1099.195410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.195410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.995255 (E_RNA) where: Base-Base interactions energy: -762.280 where: short stacking energy: -327.380 Base-Backbone interact. energy: 0.989 local terms energy: -341.703918 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -102.150 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1008.158678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.158678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.128268 (E_RNA) where: Base-Base interactions energy: -707.154 where: short stacking energy: -310.475 Base-Backbone interact. energy: -0.314 local terms energy: -303.659978 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -66.396 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -889.028485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.028485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.731411 (E_RNA) where: Base-Base interactions energy: -632.122 where: short stacking energy: -258.539 Base-Backbone interact. energy: 1.182 local terms energy: -273.790978 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 15.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1308.817806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.817806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.209361 (E_RNA) where: Base-Base interactions energy: -888.848 where: short stacking energy: -376.758 Base-Backbone interact. energy: -1.078 local terms energy: -421.283339 where: bonds (distance) C4'-P energy: -68.818 bonds (distance) P-C4' energy: -78.746 flat angles C4'-P-C4' energy: -90.887 flat angles P-C4'-P energy: -63.184 tors. eta vs tors. theta energy: -119.648 Dist. restrs. and SS energy: 2.392 (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: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1274.685742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.685742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.628374 (E_RNA) where: Base-Base interactions energy: -878.381 where: short stacking energy: -392.183 Base-Backbone interact. energy: -0.365 local terms energy: -397.882196 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -66.582 tors. eta vs tors. theta energy: -116.088 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1234.301645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.301645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.181126 (E_RNA) where: Base-Base interactions energy: -826.142 where: short stacking energy: -365.360 Base-Backbone interact. energy: 0.934 local terms energy: -410.973284 where: bonds (distance) C4'-P energy: -70.530 bonds (distance) P-C4' energy: -82.947 flat angles C4'-P-C4' energy: -82.210 flat angles P-C4'-P energy: -63.940 tors. eta vs tors. theta energy: -111.346 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1164.966651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.966651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.631783 (E_RNA) where: Base-Base interactions energy: -790.100 where: short stacking energy: -347.646 Base-Backbone interact. energy: -1.773 local terms energy: -375.758329 where: bonds (distance) C4'-P energy: -66.405 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -57.568 tors. eta vs tors. theta energy: -107.542 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1164.149751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.149751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.569048 (E_RNA) where: Base-Base interactions energy: -797.006 where: short stacking energy: -343.936 Base-Backbone interact. energy: 0.176 local terms energy: -369.738632 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -80.761 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -103.620 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1141.923539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.923539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.307814 (E_RNA) where: Base-Base interactions energy: -794.460 where: short stacking energy: -336.740 Base-Backbone interact. energy: -2.707 local terms energy: -348.140890 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -81.779 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -99.406 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1148.796268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.796268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.468529 (E_RNA) where: Base-Base interactions energy: -785.256 where: short stacking energy: -355.228 Base-Backbone interact. energy: -1.513 local terms energy: -364.700006 where: bonds (distance) C4'-P energy: -61.226 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -71.967 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -111.797 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1108.462637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.462637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.891158 (E_RNA) where: Base-Base interactions energy: -762.950 where: short stacking energy: -329.902 Base-Backbone interact. energy: -1.989 local terms energy: -345.952120 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -69.370 flat angles P-C4'-P energy: -53.011 tors. eta vs tors. theta energy: -93.819 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1018.627041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.627041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.532791 (E_RNA) where: Base-Base interactions energy: -691.967 where: short stacking energy: -292.260 Base-Backbone interact. energy: -0.447 local terms energy: -330.118854 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -75.422 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -834.217210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.217210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.260836 (E_RNA) where: Base-Base interactions energy: -601.775 where: short stacking energy: -245.485 Base-Backbone interact. energy: 2.881 local terms energy: -265.366804 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 30.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1282.056265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.056265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.825122 (E_RNA) where: Base-Base interactions energy: -876.043 where: short stacking energy: -383.776 Base-Backbone interact. energy: -0.918 local terms energy: -407.864183 where: bonds (distance) C4'-P energy: -77.559 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -91.685 flat angles P-C4'-P energy: -64.848 tors. eta vs tors. theta energy: -114.746 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1275.610461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.610461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.521867 (E_RNA) where: Base-Base interactions energy: -862.072 where: short stacking energy: -390.520 Base-Backbone interact. energy: -1.310 local terms energy: -415.139832 where: bonds (distance) C4'-P energy: -74.109 bonds (distance) P-C4' energy: -70.793 flat angles C4'-P-C4' energy: -91.031 flat angles P-C4'-P energy: -61.498 tors. eta vs tors. theta energy: -117.708 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1236.245566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.245566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.141803 (E_RNA) where: Base-Base interactions energy: -852.231 where: short stacking energy: -378.837 Base-Backbone interact. energy: -1.520 local terms energy: -384.391191 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -77.575 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -58.728 tors. eta vs tors. theta energy: -109.837 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1207.265189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.265189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.129194 (E_RNA) where: Base-Base interactions energy: -833.170 where: short stacking energy: -356.739 Base-Backbone interact. energy: 2.173 local terms energy: -378.132043 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -86.728 flat angles P-C4'-P energy: -54.213 tors. eta vs tors. theta energy: -105.016 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1150.066912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.066912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.665897 (E_RNA) where: Base-Base interactions energy: -793.092 where: short stacking energy: -352.137 Base-Backbone interact. energy: -2.861 local terms energy: -355.712666 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -66.086 flat angles C4'-P-C4' energy: -82.304 flat angles P-C4'-P energy: -48.310 tors. eta vs tors. theta energy: -101.804 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1139.315394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.315394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.171471 (E_RNA) where: Base-Base interactions energy: -782.900 where: short stacking energy: -342.595 Base-Backbone interact. energy: 1.110 local terms energy: -360.381934 where: bonds (distance) C4'-P energy: -69.215 bonds (distance) P-C4' energy: -66.960 flat angles C4'-P-C4' energy: -66.598 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -107.142 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1120.006020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.006020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.899088 (E_RNA) where: Base-Base interactions energy: -763.008 where: short stacking energy: -335.869 Base-Backbone interact. energy: -0.973 local terms energy: -358.918090 where: bonds (distance) C4'-P energy: -78.973 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -68.591 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -101.703 Dist. restrs. and SS energy: 2.893 (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: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1101.003134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.003134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.358432 (E_RNA) where: Base-Base interactions energy: -766.229 where: short stacking energy: -323.641 Base-Backbone interact. energy: -1.621 local terms energy: -336.508139 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -77.305 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -98.698 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1055.667762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.667762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.924482 (E_RNA) where: Base-Base interactions energy: -695.770 where: short stacking energy: -300.177 Base-Backbone interact. energy: -0.523 local terms energy: -361.631115 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -105.261 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -840.135352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.135352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.070581 (E_RNA) where: Base-Base interactions energy: -592.265 where: short stacking energy: -234.184 Base-Backbone interact. energy: 2.431 local terms energy: -265.236552 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 14.935 (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: 500 Temperature: 0.900000 Total energy: -1325.565160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.565160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.413871 (E_RNA) where: Base-Base interactions energy: -893.932 where: short stacking energy: -406.438 Base-Backbone interact. energy: -0.687 local terms energy: -433.795320 where: bonds (distance) C4'-P energy: -73.919 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -93.252 flat angles P-C4'-P energy: -67.725 tors. eta vs tors. theta energy: -126.370 Dist. restrs. and SS energy: 2.849 (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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1259.032393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.032393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.413174 (E_RNA) where: Base-Base interactions energy: -863.362 where: short stacking energy: -385.630 Base-Backbone interact. energy: 1.655 local terms energy: -398.706502 where: bonds (distance) C4'-P energy: -66.939 bonds (distance) P-C4' energy: -67.009 flat angles C4'-P-C4' energy: -83.565 flat angles P-C4'-P energy: -66.663 tors. eta vs tors. theta energy: -114.531 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1253.877783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.877783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.483478 (E_RNA) where: Base-Base interactions energy: -842.596 where: short stacking energy: -382.338 Base-Backbone interact. energy: 1.636 local terms energy: -415.523552 where: bonds (distance) C4'-P energy: -77.049 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -86.924 flat angles P-C4'-P energy: -63.000 tors. eta vs tors. theta energy: -120.351 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1202.805554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.805554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.699986 (E_RNA) where: Base-Base interactions energy: -829.918 where: short stacking energy: -379.483 Base-Backbone interact. energy: 1.789 local terms energy: -377.571377 where: bonds (distance) C4'-P energy: -73.345 bonds (distance) P-C4' energy: -70.950 flat angles C4'-P-C4' energy: -78.481 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -105.194 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1167.530666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.530666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.465025 (E_RNA) where: Base-Base interactions energy: -793.622 where: short stacking energy: -354.911 Base-Backbone interact. energy: -0.324 local terms energy: -375.519614 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -74.383 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -105.411 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1145.299059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.299059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.077038 (E_RNA) where: Base-Base interactions energy: -785.673 where: short stacking energy: -360.874 Base-Backbone interact. energy: -0.755 local terms energy: -361.649814 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -83.029 flat angles P-C4'-P energy: -54.971 tors. eta vs tors. theta energy: -106.284 Dist. restrs. and SS energy: 2.778 (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: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1122.098644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.098644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.932085 (E_RNA) where: Base-Base interactions energy: -775.077 where: short stacking energy: -339.086 Base-Backbone interact. energy: -0.167 local terms energy: -349.688248 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -69.021 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -95.212 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1079.535065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.535065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.848028 (E_RNA) where: Base-Base interactions energy: -739.025 where: short stacking energy: -335.050 Base-Backbone interact. energy: -0.888 local terms energy: -342.935471 where: bonds (distance) C4'-P energy: -66.511 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -77.931 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -92.874 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1041.837478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.837478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.503794 (E_RNA) where: Base-Base interactions energy: -708.281 where: short stacking energy: -306.095 Base-Backbone interact. energy: -0.756 local terms energy: -338.467678 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -70.434 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -103.063 Dist. restrs. and SS energy: 5.666 (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: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -816.847618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.847618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.585132 (E_RNA) where: Base-Base interactions energy: -563.760 where: short stacking energy: -238.507 Base-Backbone interact. energy: -1.094 local terms energy: -273.730775 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -66.773 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 21.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1279.836533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.836533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.448137 (E_RNA) where: Base-Base interactions energy: -859.608 where: short stacking energy: -387.016 Base-Backbone interact. energy: 0.150 local terms energy: -423.989920 where: bonds (distance) C4'-P energy: -73.445 bonds (distance) P-C4' energy: -77.675 flat angles C4'-P-C4' energy: -89.880 flat angles P-C4'-P energy: -65.298 tors. eta vs tors. theta energy: -117.693 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1263.286420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.286420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.383235 (E_RNA) where: Base-Base interactions energy: -868.131 where: short stacking energy: -403.279 Base-Backbone interact. energy: -0.443 local terms energy: -396.809629 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -64.590 tors. eta vs tors. theta energy: -118.562 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1232.443722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.443722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.794207 (E_RNA) where: Base-Base interactions energy: -850.507 where: short stacking energy: -381.972 Base-Backbone interact. energy: 2.458 local terms energy: -386.745279 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -74.344 flat angles C4'-P-C4' energy: -85.009 flat angles P-C4'-P energy: -58.777 tors. eta vs tors. theta energy: -110.927 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1216.999499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.999499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.385079 (E_RNA) where: Base-Base interactions energy: -825.101 where: short stacking energy: -367.742 Base-Backbone interact. energy: -0.641 local terms energy: -393.642850 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -60.994 flat angles C4'-P-C4' energy: -86.087 flat angles P-C4'-P energy: -66.397 tors. eta vs tors. theta energy: -117.765 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1164.111339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.111339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.398578 (E_RNA) where: Base-Base interactions energy: -810.317 where: short stacking energy: -349.991 Base-Backbone interact. energy: -1.593 local terms energy: -354.488578 where: bonds (distance) C4'-P energy: -58.891 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -62.986 tors. eta vs tors. theta energy: -97.879 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1134.636643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.636643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.489940 (E_RNA) where: Base-Base interactions energy: -780.618 where: short stacking energy: -353.903 Base-Backbone interact. energy: -1.026 local terms energy: -354.845641 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -69.464 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -107.491 Dist. restrs. and SS energy: 1.853 (S_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: 501 Temperature: 1.200000 Total energy: -1135.627005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.627005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.333953 (E_RNA) where: Base-Base interactions energy: -782.830 where: short stacking energy: -335.359 Base-Backbone interact. energy: -0.328 local terms energy: -355.175643 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -69.819 flat angles C4'-P-C4' energy: -77.839 flat angles P-C4'-P energy: -49.923 tors. eta vs tors. theta energy: -99.737 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1065.425429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.425429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.199372 (E_RNA) where: Base-Base interactions energy: -746.817 where: short stacking energy: -334.879 Base-Backbone interact. energy: -1.848 local terms energy: -319.534415 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -69.994 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -99.480 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1091.067083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.067083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.429775 (E_RNA) where: Base-Base interactions energy: -759.621 where: short stacking energy: -343.228 Base-Backbone interact. energy: 0.072 local terms energy: -333.880288 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -56.667 flat angles C4'-P-C4' energy: -75.471 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -98.029 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -865.515739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.515739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.311901 (E_RNA) where: Base-Base interactions energy: -583.212 where: short stacking energy: -252.835 Base-Backbone interact. energy: 0.173 local terms energy: -299.273057 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -73.912 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: 16.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 60813437 moves confirmed later: 67309194 all moves confirmed: 128122631 percent of confirmed moves: 16.015329 current total energy: -1179.291994 recalc. total energy: -1179.291994 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 63295071 moves confirmed later: 70295854 all moves confirmed: 133590925 percent of confirmed moves: 16.698866 current total energy: -1186.276354 recalc. total energy: -1186.276354 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 59065362 moves confirmed later: 65255482 all moves confirmed: 124320844 percent of confirmed moves: 15.540105 current total energy: -1174.835431 recalc. total energy: -1174.835431 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 59822917 moves confirmed later: 66248008 all moves confirmed: 126070925 percent of confirmed moves: 15.758866 current total energy: -1099.465920 recalc. total energy: -1099.465920 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 68239509 moves confirmed later: 76577138 all moves confirmed: 144816647 percent of confirmed moves: 18.102081 current total energy: -1093.350087 recalc. total energy: -1093.350087 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 66061318 moves confirmed later: 73829416 all moves confirmed: 139890734 percent of confirmed moves: 17.486342 current total energy: -1050.035691 recalc. total energy: -1050.035691 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 60938408 moves confirmed later: 67712070 all moves confirmed: 128650478 percent of confirmed moves: 16.081310 current total energy: -1032.856370 recalc. total energy: -1032.856370 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 60068542 moves confirmed later: 66376748 all moves confirmed: 126445290 percent of confirmed moves: 15.805661 current total energy: -1041.075102 recalc. total energy: -1041.075102 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 77860339 moves confirmed later: 87754689 all moves confirmed: 165615028 percent of confirmed moves: 20.701878 current total energy: -984.169379 recalc. total energy: -984.169379 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 71159576 moves confirmed later: 80055627 all moves confirmed: 151215203 percent of confirmed moves: 18.901900 current total energy: -763.291403 recalc. total energy: -763.291403 Time of doing 8000000 iterations: 19208.415 seconds